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苯甲地那铵(3734-33-6)质谱(MS)

产品名称:苯甲地那铵

CAS:3734-33-6

分子式:C28H34N2O3

分子量: 446.58

InChI:InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)

InChIKey: VWTINHYPRWEBQY-UHFFFAOYSA-N

Smiles:[N+](CC)(CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1.C1(C([O-])=O)C=CC=CC=1


  • Mass

    MS-IW-3622          
    benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammonium benzoate
    C28H34N2O3          (Mass of molecular ion:    446)
    

       Source Temperature: 150 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          27.0       1.0
          28.0       4.4
          29.0       2.4
          30.0       1.4
          39.0       1.2
          42.0       1.3
          50.0       2.0
          51.0       4.0
          56.0       4.5
          57.0       1.4
          58.0       1.8
          65.0       1.4
          72.0       2.6
          77.0      11.2
          78.0       1.5
          79.0       1.2
          84.0       1.5
          86.0       8.3
          91.0       5.8
         103.0       2.2
         104.0       1.1
         105.0      18.0
         106.0       1.9
         112.0       1.9
         119.0       1.5
         120.0       2.7
         121.0       1.5
         122.0      11.1
         132.0       1.8
         147.0       1.2
         148.0       5.6
         176.0     100.0
         177.0      13.5
         231.0       7.4
         232.0       1.3
         233.0       8.9
         234.0       1.7
    

400 MHz in CDCl3


  • 1H NMR 399.65 MHz
    C28 H34 N2 O3 0.046 g : 0.5 ml CDCl3
    benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammonium benzoate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.011 B 7.485 C 7.419 D 7.29 to 7.27 E 7.06 F 5.0 G 4.80 J *1 3.708 K *1 3.322 L 2.297 M 1.494

         Hz     ppm     Int.
    

       3206.30   8.023    110
       3204.71   8.019    129
       3203.37   8.016     53
       3202.51   8.014     45
       3200.68   8.009     39
       3198.61   8.004     98
       3196.66   7.999    125
       2998.66   7.504     97
       2996.95   7.499     54
       2992.31   7.488    121
       2990.60   7.484    194
       2984.86   7.469     53
       2983.52   7.466     49
       2971.44   7.436    100
       2969.73   7.431     39
       2966.19   7.422     45
       2964.72   7.419     96
       2962.89   7.414     57
       2957.03   7.400     36
       2920.90   7.309     40
       2919.92   7.307     52
       2917.11   7.300     36
       2916.02   7.297     75
       2914.06   7.292    218
       2912.96   7.289     93
       2911.99   7.287    116
       2908.69   7.279    930
       2906.37   7.273    126
       2900.63   7.258     42
       2897.83   7.251     32
       2825.93   7.072     54
       2822.51   7.063    269
       2821.41   7.060    285
       2818.48   7.053     46
       2817.63   7.051     48
       2816.89   7.049     38
       1998.05   5.000     75
       1919.31   4.803    140
       1494.63   3.740     30
       1487.43   3.722     39
       1480.96   3.706     43
       1473.75   3.688     36
       1338.01   3.348     44
       1330.81   3.330     55
       1324.34   3.314     49
       1317.14   3.296     40
        918.21   2.298   1000
        604.61   1.513    162
        597.29   1.495    342
        589.97   1.477    161
    

in CDCl3



KBr disc



nujol mull



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