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返回ChemicalBook首页>CAS数据库列表>14070-48-5更多图谱> 1-(3-乙酰胺基)苯基-5-巯基四氮唑(14070-48-5)核磁图(1HNMR)

14070-48-5

1-(3-乙酰胺基)苯基-5-巯基四氮唑(14070-48-5)核磁图(1HNMR)

分子式:C9H9N5OS

分子量: 235.27

InChI:InChI=1S/C9H9N5OS/c1-6(15)10-7-3-2-4-8(5-7)14-9(16)11-12-13-14/h2-5H,1H3,(H,10,15)(H,11,13,16)

InChIKey: SCWKACOBHZIKDI-UHFFFAOYSA-N

Smiles:C(NC1=CC=CC(N2C(=S)N=NN2)=C1)(=O)C

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    Mass

    MS-IW-8163          
    3'-(5-mercapto-1H-tetrazol-1-yl)acetanilide
    C9H9N5OS            (Mass of molecular ion:    235)
    

       Source Temperature: 170 °C
       Sample Temperature: 200 °C
       Direct, 75 eV
    

          15.0       2.2
          27.0       3.5
          28.0      23.7
          29.0       1.0
          32.0       2.0
          34.0       1.7
          38.0       1.8
          39.0       3.9
          40.0       1.3
          41.0       2.6
          42.0       3.0
          43.0      52.6
          44.0       1.9
          50.0       1.9
          51.0       3.2
          52.0       3.0
          53.0       1.9
          62.0       1.4
          63.0       5.4
          64.0      25.2
          65.0       9.3
          66.0       2.7
          75.0       1.7
          76.0       1.9
          77.0       1.8
          78.0       2.7
          79.0       3.9
          80.0       4.0
          90.0       5.2
          91.0       5.4
          92.0      11.6
          93.0       1.9
          96.0       1.5
         102.0       2.3
         105.0       7.8
         106.0      25.3
         107.0       2.9
         108.0       1.4
         116.0       2.5
         117.0       1.3
         118.0       6.5
         119.0       1.0
         122.0       2.1
         123.0       2.9
         132.0       2.4
         133.0     100.0
         134.0      12.1
         135.0       1.0
         142.0       2.8
         149.0       1.2
         150.0      75.7
         151.0       7.0
         152.0       3.7
         157.0       1.1
         158.0       1.0
         160.0       1.3
         165.0       6.1
         174.0       3.8
         175.0      36.7
         176.0       5.5
         192.0      39.9
         193.0       5.5
         194.0       2.2
         207.0       2.7
         211.0       1.5
         235.0       4.9
         257.0       1.0
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C9 H9 N5 O S 0.038 g : 0.5 ml DMSO-d6
    3'-(5-mercapto-1H-tetrazol-1-yl)acetanilide
    ChemicalStructure
        Assign.     Shift(ppm)
    A 10.3 B 8.212 C 7.719 D 7.584 E 7.541 F 2.100

         Hz     ppm     Int.
    

       4113.77  10.294    102
       3284.00   8.218     81
       3282.17   8.213    141
       3280.18   8.208     86
       3090.21   7.733     43
       3088.99   7.730     61
       3087.01   7.725     50
       3082.28   7.713     55
       3080.60   7.709     75
       3079.22   7.705     59
       3038.33   7.603     34
       3036.96   7.600     51
       3036.35   7.598     45
       3034.97   7.595     44
       3030.24   7.583     89
       3028.26   7.578    114
       3026.89   7.574     82
       3020.02   7.557    121
       3012.08   7.537    140
       3004.00   7.517     50
        839.54   2.101   1000
    

in DMSO-d6

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KBr disc

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nujol mull

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