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Thiamin

View entire compound with spectra: 11 NMR, and 2 MS (GC)

Thiamin
SpectraBase Compound ID 3sR57yqc4Eu
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
InChIKey JZRWCGZRTZMZEH-UHFFFAOYSA-N
Mol Weight 265.35 g/mol
Molecular Formula C12H17N4OS
Exact Mass 265.112307 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EJqaKriuMRH
Name Thiamine cation
CAS Registry Number 67-03-8
Comments REASSIGNED (A.H.), CHLORIDE
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C12H17N4OS
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
InChIKey JZRWCGZRTZMZEH-UHFFFAOYSA-N
Instrument Name Varian XL-100
Literature Reference R.E. Echols, G.C. Levy, J. Org. Chem. 39, 1321 (1974).
NMR Standard Dioxane
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent CH3OH