122-28-1

间硝基乙酰替苯胺(122-28-1)质谱(MS)

产品名称:间硝基乙酰替苯胺

CAS:122-28-1

分子式:C8H8N2O3

分子量: 180.16

InChI:InChI=1S/C8H8N2O3/c1-6(11)9-7-3-2-4-8(5-7)10(12)13/h2-5H,1H3,(H,9,11)

InChIKey: KFTYNYHJHKCRKU-UHFFFAOYSA-N

Smiles:C(NC1=CC=CC([N+]([O-])=O)=C1)(=O)C

¹HNMR

IR1

IR2

Mass

MS-NW-4888          
3'-nitroacetanilide
C8H8N2O3            (Mass of molecular ion:    180)

   Source Temperature: 170 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       6.7
      18.0       1.9
      28.0       1.9
      30.0       2.0
      37.0       1.2
      38.0       3.2
      39.0       6.1
      41.0       2.0
      42.0       1.6
      43.0     100.0
      44.0       2.3
      50.0       2.6
      51.0       2.0
      52.0       3.4
      53.0       1.2
      62.0       1.8
      63.0       6.5
      64.0       6.7
      65.0      21.4
      66.0       2.2
      75.0       1.1
      76.0       1.9
      79.0       1.2
      80.0       9.4
      90.0       1.5
      91.0       4.2
      92.0      45.8
      93.0       4.3
     108.0       4.2
     122.0       1.4
     138.0      79.2
     139.0       5.8
     180.0      25.8
     181.0       2.4

90 MHz in DMSO-d6

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₈ N₂ O₃	0.053 g : 0.5 ml DMSO-d₆
3'-nitroacetanilide

    Assign.     Shift(ppm)

      A            10.4
      B             8.623
      C             7.91
      D             7.89
      E             7.598
      F             2.121

     Hz     ppm     Int.

    932.23  10.410     59
    774.46   8.648     76
    772.41   8.625    143
    770.36   8.602     89
    713.53   7.968     60
    711.40   7.944    117
    710.30   7.931     57
    709.06   7.918     73
    704.81   7.870    148
    704.00   7.861    177
    702.69   7.847    150
    701.81   7.837    154
    686.65   7.667    115
    680.05   7.594     59
    679.32   7.586     47
    678.88   7.581     45
    677.93   7.570     48
    670.46   7.487     42
    190.14   2.124   1000

¹H NMR	399.65 MHz
C₈ H₈ N₂ O₃	0.040 g : 0.5 ml DMSO-d₆
3'-nitroacetanilide

    Assign.     Shift(ppm)

      A            10.4
      B             8.634
      C             7.90
      D             7.596
      E             2.123

     Hz     ppm     Int.

   4170.99  10.437     71
   3452.91   8.640     83
   3450.78   8.635    147
   3448.64   8.630     82
   3160.55   7.909    173
   3159.64   7.907     79
   3158.42   7.903    149
   3152.47   7.889    163
   3150.02   7.882    133
   3043.67   7.616    102
   3035.43   7.596    149
   3027.34   7.575     79
    848.54   2.124   1000

KBr disc