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618-94-0

3-硝基苯酰肼(618-94-0)质谱(MS)

产品名称:3-硝基苯酰肼

CAS:618-94-0

分子式:C7H7N3O3

分子量: 181.15

InChI:InChI=1S/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4H,8H2,(H,9,11)

InChIKey: NQEWXLVDAVTOHM-UHFFFAOYSA-N

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

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    Mass

    MS-NW-2257          
    m-nitrobenzohydrazide
    C7H7N3O3            (Mass of molecular ion:    181)
    

       Source Temperature: 190 °C
       Sample Temperature: 110 °C
       Direct, 75 eV
    

          17.0       1.0
          18.0       5.8
          28.0       3.9
          30.0       1.1
          31.0       4.4
          38.0       1.1
          39.0       1.4
          50.0      10.9
          51.0       3.3
          63.0       1.9
          64.0       2.5
          65.0       1.2
          74.0       3.5
          75.0       8.6
          76.0      33.1
          77.0       3.6
          92.0       6.9
         104.0      43.1
         105.0       3.8
         120.0       1.2
         122.0       2.8
         134.0       2.4
         150.0     100.0
         151.0      10.3
         152.0       1.0
         181.0      28.6
         182.0       2.6
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C7 H7 N3 O3 0.037 g : 0.5 ml DMSO-d6
    m-nitrobenzohydrazide
    ChemicalStructure
        Assign.     Shift(ppm)
    A 10.2 B 8.659 C 8.378 D 8.280 E 7.788 F 4.7

         Hz     ppm     Int.
    

       4074.17  10.195    322
       3462.58   8.665    645
       3460.75   8.660    964
       3458.92   8.655    690
       3354.33   8.394    410
       3353.23   8.391    493
       3351.95   8.388    440
       3350.85   8.385    441
       3346.09   8.373    461
       3344.99   8.370    508
       3343.70   8.367    494
       3342.61   8.364    456
       3314.76   8.295    431
       3313.67   8.292    552
       3313.12   8.291    534
       3312.02   8.288    439
       3306.89   8.275    475
       3305.79   8.272    568
       3305.42   8.271    594
       3304.32   8.269    465
       3120.42   7.808    587
       3112.37   7.788   1000
       3108.15   7.778     43
       3107.60   7.776     42
       3107.24   7.775     42
       3104.31   7.768    513
       1863.17   4.663    537
    

KBr disc

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nujol mull

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4880 A,200 M,powder

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