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Back ChemicalBook Home>CAS DataBase List>1863-63-4More Spectrum> Ammonium benzoate(1863-63-4) MS

Ammonium benzoate(1863-63-4) MS

Product NameAmmonium benzoate

CAS1863-63-4

Molecular FormulaC7H9NO2

Molecular Weight139.15

InChIInChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3

InChIKey VWSRWGFGAAKTQG-UHFFFAOYSA-N

SmilesC1(C(=O)O)=CC=CC=C1.N


  • Mass

    MS-NW-0324          
    ammonium benzoate
    C7H9NO2             (Mass of molecular ion:    139)
    

       Source Temperature: 150 °C
       Sample Temperature: 110 °C
       Direct, 75 eV
    

          16.0       4.5
          17.0       6.2
          27.0       1.8
          37.0       2.3
          38.0       4.1
          38.5       1.8
          39.0       4.4
          45.0       1.8
          47.0       1.0
          49.0       1.6
          50.0      13.2
          51.0      24.1
          52.0       4.1
          52.5       2.0
          61.0       1.3
          65.0       2.0
          66.0       1.3
          73.0       1.4
          74.0       5.2
          75.0       2.9
          76.0       4.7
          77.0      61.0
          78.0       6.0
          94.0       2.7
         104.0       1.1
         105.0     100.0
         106.0       7.9
         122.0      84.5
         123.0       6.7
    

90 MHz in D2O

400 MHz in D2O


  • 1H NMR 89.56 MHz
    C7 H9 N O2 0.045 g : 0.5 ml D2O
    ammonium benzoate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.89 B 7.58 to 7.380 THE SOLVENT SIGNAL REMOVED.

         Hz     ppm     Int.
    

        716.06   7.996     41
        712.81   7.960    456
        710.75   7.937    488
        709.13   7.918    189
        707.69   7.902    377
        706.69   7.891    376
        706.13   7.885    457
        705.31   7.876    341
        703.75   7.858    478
        703.00   7.850    798
        701.13   7.829    137
        700.44   7.821    105
        698.88   7.804     54
        697.69   7.791     77
        696.75   7.780     37
        695.63   7.768     61
        683.44   7.632     37
        679.25   7.585    128
        677.75   7.568    246
        676.88   7.558    171
        675.13   7.539   1000
        672.94   7.514    999
        669.88   7.480    474
        668.50   7.465    364
        667.63   7.455    523
        665.44   7.431    135
        664.56   7.421    159
        663.00   7.403    147
        661.38   7.385     60
        660.31   7.373     82
        659.00   7.359     70
        658.38   7.352     62
    


  • 1H NMR 399.65 MHz
    C7 H9 N O2 0.037 g : 0.5 ml D2O
    ammonium benzoate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.894 B 7.547 C 7.486 THE SOLVENT SIGNAL REMOVED.

         Hz     ppm     Int.
    

       3161.74   7.912    126
       3159.67   7.907    804
       3159.06   7.905    811
       3158.33   7.903    840
       3157.59   7.901    627
       3156.86   7.900    540
       3154.30   7.893    262
       3153.56   7.891    300
       3152.10   7.888    871
       3151.49   7.886    939
       3150.02   7.882    870
       3026.37   7.573    126
       3025.63   7.571    156
       3024.17   7.568    119
       3021.61   7.561    105
       3020.87   7.559    122
       3018.55   7.553    513
       3016.72   7.549    244
       3015.99   7.547    230
       3013.18   7.540    211
       3012.33   7.538    302
       3011.72   7.536    372
       3010.99   7.535    458
       3010.25   7.533    284
       3009.52   7.531    296
       2998.66   7.504    772
       2997.92   7.502    684
       2996.58   7.499    442
       2990.48   7.483   1000
       2985.72   7.471    155
       2984.99   7.470    187
       2984.13   7.467    309
       2983.40   7.466    398
       2982.06   7.462    284
    

in D2O



KBr disc



nujol mull



4880 A,200 M,powder



Ammonium benzoate(1863-63-4) MS Atlas of Related Products

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