2786-31-4

3-甲基苯并噻唑翁碘化物(2786-31-4)红外图谱(IR1)

产品名称:3-甲基苯并噻唑翁碘化物

CAS:2786-31-4

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-]

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

¹H NMR	399.65 MHz
C₈ H₈ I N S	0.042 g : 0.5 ml DMSO-d₆
3-methylbenzothiazolium iodide

    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