Spectrum KO009295 for Thiamine

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
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
JZRWCGZRTZMZEH-UHFFFAOYSA-N
[C12H17N4OS]+
265.1117585840907
N=C1NC(=NC=C1C[N+]2=CSC(=C2C)CCO)C

Mass Spectral Metadata

NameValue
KO009295
2011.12.05 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
265.11231
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS3
0.60/0.55
LC/MSD Trap Control and Data Analysis
positive
265/144
[M+H]+
1.708758912780124
0.5803342928383142
144.0
[M+H]+
848053.6707228521 ppm
-122.1197285840907 Da