Thiamine hydrochloride(67-03-8) Raman
Product NameThiamine hydrochloride
CAS67-03-8
Molecular FormulaC12H17N4OS.ClH.Cl
Molecular Weight337.27
InChIInChI=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
SmilesS1C(CCO)=C(C)[N+](CC2=CN=C(C)N=C2N)=C1.[Cl-].[H]Cl
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MassMS-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
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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
KBr disc
nujol mull
