88159-28-8

2,3-二苯基-5-氨基氯化四(氮)唑(88159-28-8)质谱(MS)

产品名称:2,3-二苯基-5-氨基氯化四(氮)唑

CAS:88159-28-8

分子式:C13H12ClN5

分子量: 273.72

InChI:InChI=1S/C13H12N5.ClH/c14-13-15-17(11-7-3-1-4-8-11)18(16-13)12-9-5-2-6-10-12;/h1-10H,(H2,14,15,16);1H/q+1;/p-1

InChIKey: YIAQPRPGWYOIIE-UHFFFAOYSA-M

Smiles:N1(N=C(N)N=[N+]1C1C=CC=CC=1)C1=CC=CC=C1.[Cl-]

Mass

MS-NW-8211          
5-amino-2,3-diphenyl-2H-tetrazolium chloride
C13H12ClN5          (Mass of molecular ion:    273)

   Source Temperature: 220 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      27.0       1.2
      28.0       3.6
      35.0       1.1
      36.0      11.4
      38.0       4.2
      39.0       2.4
      50.0       2.9
      51.0      13.8
      52.0       2.1
      63.0       1.5
      64.0       2.3
      65.0       4.8
      66.0       1.2
      76.0       1.4
      77.0     100.0
      78.0      15.0
      91.0       4.4
      92.0      12.3
      93.0       3.6
     104.0       1.3
     105.0      41.0
     106.0       3.6
     131.0       4.8
     132.0       2.3
     133.0       2.4
     134.0       5.4
     153.0       1.0
     154.0       1.0
     167.0       1.8
     168.0       1.8
     169.0       2.4
     238.0       1.2
     239.0       3.4

400 MHz in D2O

90 MHz in D2O

¹H NMR	399.65 MHz
C₁₃ H₁₂ Cl N₅	0.042 g : 0.5 ml D₂O
5-amino-2,3-diphenyl-2H-tetrazolium chloride

    Assign.     Shift(ppm)

      A             7.746
      B             7.65
      C             7.62
     
     SOLVENT PEAK REMOVED

     Hz     ppm     Int.

   3105.59   7.771     77
   3104.00   7.767    145
   3102.05   7.762     96
   3099.24   7.755    104
   3096.92   7.750    327
   3095.58   7.746    155
   3094.85   7.744    142
   3091.67   7.736    122
   3089.84   7.732    210
   3088.13   7.728    142
   3068.48   7.678     40
   3065.19   7.670    187
   3063.48   7.666    317
   3062.13   7.663    186
   3059.08   7.655    178
   3056.52   7.648   1000
   3054.57   7.644    731
   3052.37   7.638    704
   3049.56   7.631    169
   3045.17   7.620    583
   3043.09   7.615    265
   3040.16   7.608     43
   3038.45   7.603     95
   3036.50   7.598    172

¹H NMR	89.56 MHz
C₁₃ H₁₂ Cl N₅	0.042 g : 0.5 ml D₂O
5-amino-2,3-diphenyl-2H-tetrazolium chloride

    Assign.     Shift(ppm)

      A             7.66
     
     THE SOLVENT SIGNAL REMOVED.

     Hz     ppm     Int.

    688.69   7.690    241
    687.81   7.680    186
    685.63   7.656   1000
    682.31   7.619    167
    681.25   7.607    151

in CDCl3

KBr disc

nujol mull