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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 8jN6Imk2y1e
Name 3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride hydrochloride
CAS Registry Number 67-03-8
Classification Thiamines
Comments Generally Recognized as Safe; NTIS Accession Number: PB288674
Copyright Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Exact Mass 336.057837789 u
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
Number of Peaks 34
SMILES Cl.OCCc1c([n+](Cc2cnc(nc2N)C)cs1)C.[Cl-]
SPLASH splash10-03di-4930000000-d480c0400c059394354a
Source of Spectrum B4-0-0-0
Synonyms 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
Wiley ID 1332008