Spectrum KO004189 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
KO004189
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
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
40 V
positive
1.3614646313800265
0.3829342747414944
266
[M+H]+
450.1074589877863 ppm
-0.11972858409075116 Da