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Thiamine HCl (Vitamin B1)

View entire compound with spectra: 1 NMR, 2 FTIR, 1 Raman, 1 UV-Vis, and 3 MS (GC)

Thiamine HCl (Vitamin B1)
SpectraBase Compound ID KfxaCK9qLxU
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
Mol Weight 337.27 g/mol
Molecular Formula C12H18Cl2N4OS
Exact Mass 336.057838 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7e2eeICqSsS
Name 3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride hydrochloride
Alternate Name(s) Thiamine chloride hydrochloride Vitamin B hydrochloride 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl}ethan- 1-ol, chloride, chloride 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride
CAS Registry Number 67-03-8
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C12H18Cl2N4OS
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
Molecular Weight 337.269 g/mol
SMILES Cl.OCCc1c([n+](Cc2cnc(nc2N)C)cs1)C.[Cl-]
SPLASH splash10-03di-4930000000-d480c0400c059394354a
Source of Spectrum B4-0-0-0
Wiley ID 1332008