136997-71-2

1-二甲基氨基甲酰-4-(2-硫代乙基)吡啶内盐(136997-71-2)核磁图(¹HNMR)

产品名称:1-二甲基氨基甲酰-4-(2-硫代乙基)吡啶内盐

CAS:136997-71-2

分子式:C10H14N2O4S

分子量: 258.29

InChI:InChI=1S/C10H14N2O4S/c1-11(2)10(13)12-6-3-9(4-7-12)5-8-17(14,15)16/h3-4,6-7H,5,8H2,1-2H3

InChIKey: SJHHXGGXZKPIDE-UHFFFAOYSA-N

Smiles:S([O-])(=O)(=O)CCC1C=C[N+](C(=O)N(C)C)=CC=1

¹HNMR

IR1

IR2

Mass

MS-IW-9843          
2-(1-dimethylcarbamoyl-4-pyridinio)ethanesulfonate
C10H14N2O4S         (Mass of molecular ion:    258)

   Source Temperature: 180 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      15.0       9.3
      16.0       2.0
      18.0      10.7
      27.0       2.3
      28.0      14.3
      29.0       1.1
      30.0       1.6
      32.0       2.0
      39.0       2.9
      40.0       2.7
      41.0       3.4
      42.0      16.4
      43.0       7.5
      44.0      85.3
      45.0      17.0
      48.0      22.0
      50.0       1.9
      51.0       2.5
      52.0       1.8
      56.0       3.6
      57.0       1.1
      58.0       4.7
      64.0      50.7
      65.0       2.3
      66.0       3.4
      72.0     100.0
      73.0       5.1
      77.0       1.7
      78.0       2.6
      79.0       1.0
      92.0       2.0
      93.0       8.1
     104.0       2.0
     105.0       4.7
     106.0       5.8
     116.0      25.0
     117.0       2.0
     198.0       3.0

400 MHz in D2O

¹H NMR	399.65 MHz
C₁₀ H₁₄ N₂ O₄ S	0.041 g : 0.5 ml D₂O
2-(1-dimethylcarbamoyl-4-pyridinio)ethanesulfonate

    Assign.     Shift(ppm)

      A             9.002
      B             8.205
      C             3.492
      D             3.428
      E     *1      3.256
      F     *1      2.983

     Hz     ppm     Int.

   3601.20   9.011    494
   3599.61   9.007    209
   3595.83   8.998    213
   3594.36   8.994    493
   3282.47   8.214    418
   3275.76   8.197    387
   1406.01   3.519     64
   1403.93   3.513     75
   1399.29   3.502    118
   1397.09   3.496    251
   1394.17   3.489     55
   1390.63   3.480    243
   1386.84   3.471     31
   1375.98   3.443    266
   1375.00   3.441    239
   1369.38   3.427    437
   1366.70   3.420    135
   1362.30   3.409    143
   1360.23   3.404     98
   1308.35   3.274     40
   1301.27   3.257    957
   1292.97   3.236     30
   1291.63   3.232     33
   1200.81   3.005     31
   1192.38   2.984   1000

KBr disc