95-16-9

苯并噻唑(95-16-9)质谱(MS)

产品名称:苯并噻唑

CAS:95-16-9

分子式:C7H5NS

分子量: 135.19

InChI:InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

InChIKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N

Smiles:S1C2=CC=CC=C2N=C1

Mass

MS-NW-8351          
benzothiazole
C7H5NS              (Mass of molecular ion:    135)

   Source Temperature: 250 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      28.0       1.1
      37.0       2.9
      38.0       4.1
      39.0       5.4
      45.0       7.7
      49.0       1.0
      50.0       4.4
      51.0       2.3
      54.0       4.5
      57.0       1.4
      58.0       7.7
      61.0       2.2
      62.0       3.9
      63.0      11.0
      64.0       3.0
      67.5       1.7
      69.0      23.1
      70.0       1.4
      71.0       1.1
      74.0       2.4
      75.0       2.0
      76.0       1.2
      77.0       1.5
      81.0       3.9
      82.0      12.4
      83.0       1.0
      84.0       2.7
      91.0       8.1
      93.0       1.8
     107.0       1.6
     108.0      34.6
     109.0       3.7
     110.0       1.7
     134.0       1.3
     135.0     100.0
     136.0       9.0
     137.0       4.8
     148.0       1.0
     149.0       4.7

parameter in CDCl3

90 MHz in CDCl3

¹H NMR	300 MHz
C₇ H₅ N S	in acetone
benzothiazole

    Parameter     ppm  Hz

      D(A)         8.083
      D(B)         7.567
      D(C)         7.497
      D(D)         8.137
      D(E)         9.242
       J(A,B)          8.25
       J(A,C)          1.13
       J(A,D)          0.65
       J(A,E)          0.06
       J(B,C)          7.24
       J(B,D)          1.10
       J(B,E)         -0.16
       J(C,D)          8.22
       J(C,E)          0.38
       J(D,E)          0.12
     
     TOBIASON,F.L. & GOLDSTEIN,J.H. SPECTROCHIM.ACTA 23A,
     1385 (1967)

     Hz     ppm     Int.

   2772.61   9.242   1000
   2446.11   8.154    202
   2445.53   8.152    239
   2444.98   8.150    229
   2444.19   8.147    199
   2437.66   8.126    265
   2436.87   8.123    247
   2436.28   8.121    231
   2429.97   8.100    209
   2429.39   8.098    224
   2428.58   8.095    249
   2422.02   8.073    215
   2421.23   8.071    250
   2420.66   8.069    267
   2420.06   8.067    225
   2278.89   7.596    119
   2277.66   7.592    131
   2271.64   7.572    250
   2270.44   7.568    260
   2269.63   7.565    146
   2263.70   7.546    233
   2262.31   7.541    208
   2256.66   7.522    197
   2255.31   7.518    212
   2248.48   7.495    229
   2247.56   7.492    211
   2241.35   7.471    101
   2240.20   7.467     94

¹H NMR	89.56 MHz
C₇ H₅ N S	0.04 ml : 0.5 ml CDCl₃
benzothiazole

    Assign.     Shift(ppm)

      A             8.971
      B             8.14
      C             7.94
      D             7.51
      E             7.46
     
     J(A,E)=-0.4HZ

     Hz     ppm     Int.

    803.50   8.972   1000
    734.38   8.200    245
    733.75   8.193    275
    731.94   8.173    289
    731.31   8.166    271
    728.19   8.131    203
    726.13   8.108    307
    725.00   8.096    344
    724.31   8.088    376
    721.00   8.051     47
    716.19   7.997    248
    715.56   7.990    258
    714.31   7.976    300
    712.25   7.953    300
    708.88   7.916    293
    706.88   7.893    372
    706.25   7.886    344
    681.31   7.608    124
    679.38   7.586    256
    674.19   7.528    635
    672.25   7.507    532
    671.06   7.493    411
    670.69   7.489    402
    667.88   7.458    985
    664.56   7.421    475
    663.63   7.410    321
    663.25   7.406    283
    661.88   7.391    298
    661.50   7.387    283
    660.13   7.371     49
    656.50   7.331    102
    656.06   7.326     95
    654.75   7.311     71
    654.31   7.306     61

in CDCl3