96-97-9

5-硝基水杨酸(96-97-9)质谱(MS)

产品名称:5-硝基水杨酸

CAS:96-97-9

分子式:C7H5NO5

分子量: 183.12

InChI:InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)

InChIKey: PPDRLQLKHRZIJC-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC([N+]([O-])=O)=CC=C1O

Mass

MS-NW-2408          
2-hydroxy-5-nitrobenzoic acid
C7H5NO5             (Mass of molecular ion:    183)

   Source Temperature: 220 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      17.0       1.0
      18.0       5.0
      26.0       1.3
      27.0       4.1
      28.0       2.5
      29.0       1.8
      30.0       4.7
      31.0       1.2
      37.0       2.7
      38.0       5.0
      39.0      11.6
      44.0       1.2
      45.0       3.3
      50.0       2.9
      51.0       6.9
      52.0       2.8
      53.0      15.2
      54.0       1.7
      55.0       3.7
      61.0       3.6
      62.0       9.0
      63.0      25.2
      64.0       3.9
      65.0       1.8
      66.0       1.1
      67.0       1.3
      69.0       1.6
      74.0       1.5
      75.0       2.0
      79.0      18.4
      80.0       2.0
      81.0       9.2
      90.0       2.3
      91.0      17.2
      92.0       4.0
      93.0       1.7
     107.0      18.4
     108.0       1.8
     118.0       2.9
     119.0       8.7
     120.0       2.8
     135.0      11.7
     136.0       1.0
     137.0       4.2
     149.0       7.6
     165.0     100.0
     166.0       9.5
     167.0       1.7
     183.0      42.3
     184.0       3.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₅ N O₅	0.040 g : 0.5 ml DMSO-d₆
2-hydroxy-5-nitrobenzoic acid

    Assign.     Shift(ppm)

      A            10.6
      B             8.552
      C             8.329
      D             7.152
     
     J(B,C)=2.9HZ
     J(C,D)=9.2HZ

     Hz     ppm     Int.

   3419.35   8.556    940
   3416.42   8.549   1000
   3334.91   8.345    598
   3331.98   8.338    550
   3325.75   8.322    609
   3322.82   8.315    567
   2867.65   7.176     21
   2862.89   7.164    947
   2858.68   7.153     27
   2857.58   7.151     29
   2853.73   7.141    902

in DMSO-d6