619-05-6

3,4-二氨基苯甲酸(619-05-6)質(zhì)譜(MS)

產(chǎn)品名稱:3,4-二氨基苯甲酸

CAS:619-05-6

分子式:C7H8N2O2

分子量: 152.15

InChI:InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)

InChIKey: HEMGYNNCNNODNX-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(N)C(N)=C1

Mass

MS-NW-2395          
3,4-diaminobenzoic acid
C7H8N2O2            (Mass of molecular ion:    152)

   Source Temperature: 250 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      17.0       2.8
      18.0      14.0
      26.0       1.4
      27.0       5.6
      28.0       6.7
      29.0       1.2
      37.0       1.0
      38.0       1.8
      39.0       3.5
      40.0       1.0
      41.0       3.5
      42.0       1.5
      43.0       1.7
      44.0       4.2
      45.0       1.1
      50.0       2.7
      51.0       4.8
      52.0       7.8
      53.0       9.2
      53.5       1.3
      54.0       2.6
      55.0       1.8
      57.0       1.5
      62.0       3.0
      63.0       3.7
      64.0       1.4
      65.0       1.9
      66.0       1.0
      67.0       1.7
      67.5       1.2
      68.0       1.4
      69.0       3.1
      76.0       2.7
      77.0       1.8
      78.0       4.6
      79.0       5.1
      80.0      17.2
      81.0       3.1
      90.0       5.7
      91.0       1.4
      93.0       1.0
      95.0       1.2
      96.0       2.7
     105.0       2.7
     106.0       4.9
     107.0      25.3
     108.0       4.4
     120.0       1.0
     124.0       4.1
     135.0      42.5
     136.0       3.8
     137.0       1.6
     151.0       3.1
     152.0     100.0
     153.0       8.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₈ N₂ O₂	0.038 g : 0.5 ml DMSO-d₆
3,4-diaminobenzoic acid

    Assign.     Shift(ppm)

      A             7.163
      B             7.100
      C             6.517
      D             5.3
     
     J(A,B)=1.8HZ
     J(B,C)=8.1HZ

     Hz     ppm     Int.

   2864.07   7.167    912
   2862.09   7.162   1000
   2854.77   7.144     24
   2854.31   7.143     24
   2852.33   7.138     23
   2851.72   7.136     23
   2851.41   7.135     23
   2842.86   7.114    516
   2841.03   7.109    438
   2834.78   7.094    539
   2832.95   7.089    478
   2617.49   6.550     22
   2617.03   6.549     23
   2608.64   6.528    871
   2600.56   6.508    833
   2113.65   5.289     28

in DMSO-d6