Dicethiamine hydrochloride(616-96-6) MS

Molecular FormulaC18H27ClN4O6S

Molecular Weight462.94818

InChIInChI=1S/C18H26N4O6S.ClH/c1-6-26-17(24)28-9-8-14(29-18(25)27-7-2)11(3)22(5)16(23)13-10-20-12(4)21-15(13)19;/h10H,6-9H2,1-5H3,(H2,19,20,21);1H/b14-11-;

InChIKey LEFDWYFMJSEWKE-IRIIKGHASA-N

Smiles[H]Cl.C(S/C(/CCOC(OCC)=O)=C(\N(C)C(C1=CN=C(C)N=C1N)=O)/C)(OCC)=O

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Mass

MS-IW-3781          
Dicethiamine hydrochloride
C18H26N4O6S HCl H2O (Mass of molecular ion:    426)

   Source Temperature: 170 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      28.0       1.0
      29.0       3.8
      36.0       1.6
      39.0       2.0
      42.0       6.2
      44.0       1.1
      54.0       2.5
      80.0       2.5
      81.0       8.3
     110.0       1.1
     122.0     100.0
     123.0       9.7
     125.0       3.2
     200.0       1.4
     321.0      18.0
     322.0       3.3

400 MHz at 60C

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₈ H₂₆ N₄ O₆ S	0.039 g : 0.5 ml CDCl₃ at 60C
dicethiamine hydrochloride

    Assign.     Shift(ppm)

      A             8.509
      B             7.935
      C             4.75
      D             4.293
      E     *1      4.198
      F     *1      4.175
      G             2.840
      J             2.700
      K             2.251
      L     *2      1.297
      M     *2      1.273
     
     ASSIGNED BY C-H COSY.
     HSP-43-294

     Hz     ppm     Int.

   3400.76   8.510    125
   3171.39   7.936    414
   1897.22   4.748     87
   1722.41   4.310    112
   1715.94   4.294    251
   1709.59   4.278    120
   1688.60   4.226    120
   1681.52   4.208    377
   1679.44   4.203    105
   1677.98   4.199     34
   1674.44   4.190    392
   1672.36   4.185    295
   1667.36   4.173    143
   1665.16   4.167    295
   1658.08   4.149     95
   1141.72   2.857     54
   1138.92   2.850     41
   1135.13   2.841    100
   1131.71   2.832     42
   1128.66   2.825     55
   1078.98   2.700   1000
    899.66   2.252    705
    525.39   1.315    398
    521.24   1.305     30
    518.31   1.297    820
    515.99   1.292    350
    511.23   1.280    405
    508.79   1.274    701
    505.62   1.266     46
    501.71   1.256    327

¹H NMR	399.65 MHz
C₁₈ H₂₆ N₄ O₆ S	0.032 g : 0.5 ml CDCl₃
dicethiamine hydrochloride

    Assign.     Shift(ppm)

      A             8.540
      B             7.929
      C             4.8
      D             4.297
      E     *1      4.202
      F     *1      4.157
      G             2.83
      J             2.700
      K             2.276
      L     *2      1.305
      M     *2      1.278
     
     ASSIGNED BY H-H COSY AND ADDITION OF D2O.
     HSP-44-081 AT 60C

     Hz     ppm     Int.

   3412.96   8.540    165
   3168.95   7.930    525
   1723.88   4.314     75
   1717.53   4.298    159
   1711.30   4.282     86
   1690.55   4.231    124
   1683.35   4.213    389
   1676.27   4.195    399
   1671.88   4.184     77
   1669.19   4.177    143
   1664.79   4.166    205
   1657.59   4.148    204
   1650.51   4.130     68
   1130.86   2.830     31
   1079.35   2.701   1000
    909.67   2.277    730
    905.03   2.265     56
    528.56   1.323    445
    521.48   1.305    939
    518.07   1.297    379
    514.40   1.288    459
    510.86   1.279    755
    503.78   1.261    350

in CDCl3

KBr disc

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