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Thiamine

View entire compound with spectra: 1 NMR, 1 FTIR, and 3 MS (GC)

Thiamine
SpectraBase Compound ID DdhIfAzIfsU
InChI InChI=1S/C12H17N4OS.ClH/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);1H/q+1;/p-1
InChIKey MYVIATVLJGTBFV-UHFFFAOYSA-M
Mol Weight 300.81 g/mol
Molecular Formula C12H17ClN4OS
Exact Mass 300.08116 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Jstl6nEV8Xj
Name Thiamine
Copyright Copyright © 2012-2024 John Wiley & Sons, Inc. Portions provided by AAFS, Toxicology Section. All Rights Reserved.
Formula C12H17ClN4OS
InChI InChI=1S/C12H17N4OS.ClH/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);1H/q+1;/p-1
InChIKey MYVIATVLJGTBFV-UHFFFAOYSA-M
SMILES OCCc1sc[n+](Cc2c(nc(nc2)C)N)c1C.[Cl-]
SPLASH splash10-03di-9600000000-8fd8782f75008d9e4931
Source of Spectrum Mass Spectrometry Committee of the Toxicology Section of the American Academy of Forensic Sciences