528-45-0

3,4-二硝基苯甲酸(528-45-0)質譜(MS)

產品名稱:3,4-二硝基苯甲酸

CAS:528-45-0

分子式:C7H4N2O6

分子量: 212.12

InChI:InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)

InChIKey: OMVRRHJJQILIJX-UHFFFAOYSA-N

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

Mass

MS-NW-0502          
3,4-dinitrobenzoic acid
C7H4N2O6            (Mass of molecular ion:    212)

   Source Temperature: 230 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      27.0       1.1
      28.0       1.7
      29.0       1.0
      30.0     100.0
      37.0       2.4
      38.0       5.4
      39.0       9.2
      40.0       1.1
      44.0       1.0
      45.0       6.7
      46.0       4.5
      50.0       9.6
      51.0       7.6
      52.0       9.1
      53.0       7.3
      55.0       2.2
      61.0       1.8
      62.0       5.4
      63.0      17.8
      64.0       9.5
      65.0       1.8
      66.0       1.6
      67.0       1.1
      68.0       2.1
      69.0       1.4
      70.0       1.4
      71.0       1.4
      73.0       2.5
      74.0      16.2
      75.0      19.4
      76.0       2.5
      77.0       2.2
      79.0       3.8
      80.0       5.3
      91.0       3.9
      92.0       2.6
      93.0       2.3
      96.0       3.7
     102.0       2.7
     103.0       9.0
     104.0       1.2
     108.0       3.4
     119.0       8.6
     120.0       2.9
     121.0       1.6
     124.0       1.0
     136.0       3.8
     138.0       1.7
     166.0       4.8
     195.0       1.0
     196.0       1.0
     212.0      26.6
     213.0       2.4

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₇ H₄ N₂ O₆	0.036 g : 0.5 ml DMSO-d₆
3,4-dinitrobenzoic acid

    Assign.     Shift(ppm)

      A            14.
      B             8.584
      C             8.429
      D             8.346
     
     J(B,C)=1.6HZ
     J(B,D)=0.5HZ
     J(C,D)=8.3HZ

     Hz     ppm     Int.

    769.90   8.597    547
    769.38   8.591    538
    768.27   8.579    764
    764.17   8.533     27
    762.12   8.510    241
    760.50   8.492    111
    758.45   8.469     39
    756.82   8.451     32
    753.83   8.418    770
    752.21   8.399    696
    749.13   8.365   1000
    748.62   8.359    797
    740.84   8.272    220
    740.33   8.267    171

in DMSO-d6