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26177-43-5

3-硝基苄胺盐酸盐(26177-43-5)质谱(MS)

分子式:C7H8N2O2.ClH

分子量: 188.61

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

InChIKey: DLZXLCHQWOZGSE-UHFFFAOYSA-N

Smiles:C1([N+]([O-])=O)C=CC=C(CN)C=1.Cl

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    Mass

    MS-NW-7672          
    3-nitrobenzylamine hydrochloride
    C7H8N2O2 HCl        (Mass of molecular ion:    152)
    

       Source Temperature: 170 °C
       Sample Temperature: 140 °C
       Direct, 75 eV
    

          18.0       1.1
          26.0       1.0
          27.0       3.7
          28.0      25.0
          29.0      12.0
          30.0     100.0
          31.0       1.5
          35.0       7.3
          36.0      25.9
          37.0       2.6
          38.0       8.3
          39.0       8.9
          40.0       1.5
          41.0       1.8
          46.0       1.2
          50.0      14.1
          51.0      18.9
          52.0       6.8
          53.0       2.3
          54.0       2.8
          61.0       1.2
          62.0       3.2
          63.0       9.8
          64.0       2.6
          65.0       2.2
          66.0       2.3
          67.0       1.6
          74.0       4.5
          75.0       3.7
          76.0       7.5
          77.0      48.7
          78.0      15.3
          79.0       9.3
          80.0       1.3
          89.0      10.6
          90.0       5.4
          91.0       2.4
          93.0       3.1
          94.0       1.7
         103.0       1.3
         104.0      14.8
         105.0      27.9
         106.0      18.4
         107.0      73.4
         108.0      10.2
         116.0       1.4
         124.0       1.2
         125.0       1.4
         135.0       1.5
         136.0       1.5
         151.0      11.1
         152.0       2.9
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C7 H8 N2 O2 0.038 g : 0.5 ml DMSO-d6
    3-nitrobenzylamine hydrochloride
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.87 B 8.500 C 8.238 D 8.053 E 7.734 F 4.209

         Hz     ppm     Int.
    

       3546.75   8.875    370
       3397.06   8.501    516
       3297.27   8.251    247
       3295.75   8.247    232
       3289.03   8.230    261
       3287.51   8.226    251
       3221.74   8.062    284
       3213.96   8.042    318
       3098.75   7.754    314
       3090.82   7.734    498
       3082.89   7.714    261
       1682.28   4.210   1000
    

in DMSO-d6

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KBr disc

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nujol mull

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