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返回ChemicalBook首页>CAS数据库列表>2786-31-4更多图谱> 3-甲基苯并噻唑翁碘化物(2786-31-4)质谱(MS)

2786-31-4

3-甲基苯并噻唑翁碘化物(2786-31-4)质谱(MS)

分子式:C8H8INS

分子量: 277.13

InChI:InChI=1S/C8H8NS.HI/c1-9-6-10-8-5-3-2-4-7(8)9;/h2-6H,1H3;1H/q+1;/p-1

InChIKey: SGYIRNXZLWJMCR-UHFFFAOYSA-M

Smiles:C12C=CC=CC=1SC=[N+]2C.[I-]

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    Mass

    MS-IW-6997          
    3-methylbenzothiazolium iodide
    C8H8INS             (Mass of molecular ion:    277)
    

       Source Temperature: 190 °C
       Sample Temperature: 230 °C
       Direct, 75 eV
    

          15.0      13.8
          27.0       1.1
          28.0       6.4
          37.0       1.3
          38.0       1.7
          39.0       2.3
          45.0       4.3
          50.0       2.4
          51.0       1.0
          53.0       1.4
          54.0      10.2
          58.0       6.7
          61.0       1.0
          62.0       1.8
          63.0       5.8
          64.0       1.8
          67.5       4.7
          69.0      13.8
          74.0       1.4
          75.0       1.2
          76.0       1.1
          77.0       1.4
          81.0       1.6
          82.0       6.9
          84.0       1.8
          91.0       7.5
         103.0       1.1
         107.0       1.2
         108.0      31.6
         109.0       3.6
         110.0       1.6
         127.0      17.2
         128.0       3.8
         134.0       1.6
         135.0     100.0
         136.0       8.8
         137.0       4.7
         139.0       2.6
         140.0       2.2
         141.0       9.2
         142.0      66.8
         150.0       1.8
         268.0       1.3
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C8 H8 I N S 0.042 g : 0.5 ml DMSO-d6
    3-methylbenzothiazolium iodide
    ChemicalStructure
        Assign.     Shift(ppm)
    A 10.581 B 8.570 C 8.344 D 7.958 E 7.879 F 4.44

         Hz     ppm     Int.
    

       4228.97  10.582    276
       4228.36  10.581    272
       3430.18   8.583    112
       3429.41   8.582    133
       3428.96   8.580    137
       3428.19   8.578    115
       3421.94   8.563    127
       3421.33   8.561    148
       3420.72   8.560    140
       3420.10   8.558    118
       3339.23   8.356    106
       3338.32   8.354    135
       3330.84   8.335    122
       3330.08   8.333    157
       3329.16   8.331    114
       3189.39   7.981     78
       3188.17   7.978     84
       3182.22   7.963    131
       3181.00   7.960    174
       3179.78   7.957     82
       3173.83   7.942    116
       3172.45   7.939    107
       3156.59   7.899     95
       3155.52   7.896     99
       3148.35   7.878    142
       3147.43   7.876    103
       3141.02   7.860     62
       3140.26   7.858     58
       1774.90   4.442   1000
       1774.14   4.440    963
    

in DMSO-d6

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KBr disc

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nujol mull

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