96-98-0

4-甲基-3-硝基苯甲酸(96-98-0)质谱(MS)

产品名称:4-甲基-3-硝基苯甲酸

CAS:96-98-0

分子式:C8H7NO4

分子量: 181.15

InChI:InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)

InChIKey: BBEWSMNRCUXQRF-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(C)C([N+]([O-])=O)=C1

Mass

MS-NW-9785          
3-nitro-p-toluic acid
C8H7NO4             (Mass of molecular ion:    181)

   Source Temperature: 160 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      17.0       1.4
      18.0       7.2
      27.0       1.5
      28.0       1.6
      30.0       1.3
      38.0       1.2
      39.0       8.1
      41.0       1.4
      43.0       2.1
      45.0       1.4
      50.0       1.9
      51.0       4.7
      52.0       1.9
      53.0       3.9
      55.0       1.8
      62.0       2.5
      63.0       8.8
      64.0       2.5
      65.0       9.4
      66.0       1.1
      67.0       1.6
      75.0       1.0
      77.0      18.3
      78.0       4.0
      79.0       5.5
      80.0       2.3
      81.0       1.1
      89.0      11.6
      90.0       6.2
      91.0       2.4
      92.0      15.4
      93.0       2.5
     105.0       4.0
     106.0       2.0
     107.0       7.8
     108.0       5.2
     117.0       2.0
     118.0      14.9
     119.0       3.8
     120.0       4.0
     123.0       1.1
     135.0       4.8
     136.0       6.3
     137.0       1.0
     146.0       2.5
     151.0       1.2
     164.0     100.0
     165.0       9.5
     166.0       1.1
     181.0      19.6
     182.0       1.9

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₇ N O₄	0.040 g : 0.5 ml DMSO-d₆
3-nitro-p-toluic acid

    Assign.     Shift(ppm)

      A            13.5
      B             8.415
      C             8.121
      D             7.636
      E             2.598

     Hz     ppm     Int.

   3364.03   8.418    298
   3362.32   8.414    291
   3250.56   8.134    155
   3248.85   8.130    144
   3242.87   8.115    169
   3240.95   8.110    163
   3055.68   7.646    191
   3047.56   7.626    173
   1038.50   2.599   1000

in DMSO-d6