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Thiamine dication

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Thiamine dication
SpectraBase Compound ID 3sR5RL0uo3Q
InChI InChI=1S/C12H17N4OS/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)/q+1/p+1
InChIKey JZRWCGZRTZMZEH-UHFFFAOYSA-O
Mol Weight 266.36 g/mol
Molecular Formula C12H18N4OS
Exact Mass 266.120132 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HyT8GTPKOcc
Name 4-Amino-5-(5-<2-hydroxy-ethyl>-4-methyl-3-thiazolium)-methyl-2-methyl-pyrimidinium dication
Comments H2O/CD3OD 6/4 AS SOLVENT
Copyright Copyright © 2002-2025 Wiley-VCH GmbH. All Rights Reserved.
Formula C12H18N4OS
InChI InChI=1S/C12H17N4OS/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)/q+1/p+1
InChIKey JZRWCGZRTZMZEH-UHFFFAOYSA-O
Instrument Name Bruker AM-200
Literature Reference J-M.E. Chahine, J. Chem. Soc. Perkin II 505 (1990).
NMR Standard not reported
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent Mixture