Spectrum KO001934 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]+
265.11175858409075
N=C1NC(=NC=C1C[N+]2=CSC(=C2C)CCO)C

Mass Spectral Metadata

NameValue
KO001934
2016.01.19 (Created 2007.07.07, modified 2012.10.22)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID T056
265.11231
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
negative
0.9125432450077797
0.2657386852856944
263
[M-2H]-