67-03-8

盐酸硫胺(67-03-8)质谱(MS)

分子式:C12H17N4OS.ClH.Cl

分子量: 337.27

InChI:InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1

InChIKey: DPJRMOMPQZCRJU-UHFFFAOYSA-M

Smiles:S1C(CCO)=C(C)[N+](CC2=CN=C(C)N=C2N)=C1.[Cl-].[H]Cl

Mass

MS-IW-3292          
thiamin hydrochloride
C12H17ClN4OS HCl    (Mass of molecular ion:    300)

   Source Temperature: 190 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      18.0       3.2
      26.0       1.2
      27.0       4.4
      28.0       5.0
      29.0       1.5
      31.0       4.6
      35.0       5.6
      36.0      37.6
      37.0       1.9
      38.0      12.9
      39.0       9.8
      40.0       1.6
      41.0       5.6
      42.0      14.9
      43.0       3.7
      45.0      16.8
      47.0       1.4
      50.0       1.2
      51.0       3.5
      52.0       6.8
      53.0      11.2
      54.0       6.0
      55.0       4.5
      58.0       3.3
      59.0       6.8
      64.0       1.1
      65.0       1.7
      66.0       1.6
      67.0       1.2
      68.0       2.5
      69.0       2.8
      70.0       1.5
      71.0       6.1
      72.0       4.1
      73.0       2.2
      78.0       1.3
      79.0       3.0
      80.0       5.7
      81.0      10.7
      82.0       1.2
      83.0       1.5
      84.0       1.3
      85.0      26.0
      86.0       4.4
      87.0       2.4
      88.0       5.3
      97.0       1.2
      98.0       1.9
      99.0       1.5
     100.0       2.3
     105.0       1.1
     106.0       2.3
     107.0       4.3
     110.0       1.3
     111.0       1.1
     112.0     100.0
     113.0      36.7
     114.0       7.1
     115.0       2.2
     116.0       2.4
     117.0       1.6
     121.0       2.3
     122.0      50.0
     123.0      10.5
     124.0       1.8
     125.0       1.5
     126.0       1.8
     133.0       1.3
     134.0       3.5
     142.0       1.7
     143.0      38.4
     144.0       5.1
     145.0       2.1
     146.0       1.4
     147.0      10.5
     148.0       5.6
     149.0       6.8
     157.0       4.7
     159.0       1.9
     175.0       1.7
     192.0       1.2
     199.0       1.6
     200.0       2.5
     201.0       1.3
     216.0       1.5
     219.0       3.2
     231.0       3.9
     232.0       1.3
     233.0      32.4
     234.0       5.9
     235.0       2.4
     242.0       1.1
     247.0       2.4
     249.0       2.0
     263.0      13.5
     264.0      40.3
     265.0       6.8
     266.0       2.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₂ H₁₇ Cl N₄ O S	saturated in DMSO-d₆
thiamin hydrochloride

    Assign.     Shift(ppm)

      A            10.006
      B             9.28
      C             8.392
      D             5.665
      E             3.654
      F             3.076
      G     *1      2.578
      J     *1      2.544

     Hz     ppm     Int.

   3999.18  10.007    350
   3706.67   9.275    114
   3354.03   8.393    312
   2264.10   5.666    443
   2255.40   5.644     33
   2254.49   5.642     30
   2254.03   5.641     29
   2253.57   5.639     27
   2253.11   5.638     26
   1465.91   3.668    166
   1460.42   3.655    302
   1454.93   3.641    188
   1365.05   3.416    170
   1235.05   3.091    169
   1229.55   3.077    284
   1226.20   3.069    128
   1224.21   3.064    161
   1030.58   2.579   1000
   1016.69   2.544    979

in D2O