693-95-8

4-甲基噻唑(693-95-8)质谱(MS)

产品名称:4-甲基噻唑

CAS:693-95-8

分子式:C4H5NS

分子量: 99.15

InChI:InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3

InChIKey: QMHIMXFNBOYPND-UHFFFAOYSA-N

Smiles:S1C=C(C)N=C1

Mass

MS-NW-6431          
4-methylthiazole
C4H5NS              (Mass of molecular ion:     99)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      18.0       1.0
      26.0       2.3
      27.0       4.1
      28.0       3.1
      32.0       1.2
      37.0       2.0
      38.0       2.8
      39.0      14.3
      40.0       1.2
      43.0       1.3
      44.0       1.4
      45.0      21.9
      46.0       2.4
      47.0       1.1
      51.0       1.0
      52.0       1.1
      54.0       1.3
      57.0       1.8
      58.0       1.8
      68.0       1.0
      69.0       5.4
      70.0       1.8
      71.0      74.2
      72.0      44.9
      73.0       5.0
      74.0       2.1
      98.0       2.1
      99.0     100.0
     100.0       6.1
     101.0       4.8

parameter in CCl4

90 MHz in CDCl3

¹H NMR	300 MHz
C₄ H₅ N S	in CCl₄
4-methylthiazole

    Parameter     ppm  Hz

      D(A)         8.64
      D(B)         6.87
      D(C)         2.47
       J(A,B)          1.86
       J(A,C)          0.28
       J(B,C)          1.00
     
     HAAKE,P. & MILLER,W.B. J.AM.CHEM.SOC. 85, 4044 (1963)
     THE COUPLING CONSTANTS WERE MEASURED IN NEAT SOLUTION.

     Hz     ppm     Int.

   2592.94   8.643    263
   2591.12   8.637    265
   2063.36   6.878     68
   2062.45   6.875    159
   2061.47   6.872    204
   2060.56   6.869    208
   2059.65   6.865    159
   2058.68   6.862     66
    741.45   2.471   1000
    740.60   2.469    999

¹H NMR	89.56 MHz
C₄ H₅ N S	0.05 ml : 0.5 ml CDCl₃
4-methylthiazole

    Assign.     Shift(ppm)

      A             8.455
      B             6.650
      C             2.233
     
     HPM-03-662 IN CCL4

     Hz     ppm     Int.

    758.25   8.467    190
    756.31   8.445    185
    598.00   6.678     83
    597.06   6.667    182
    596.06   6.656    226
    595.06   6.645    222
    594.06   6.634    173
    593.13   6.623     77
    200.63   2.241   1000
    199.63   2.230    930

in CDCl3