Spectrum MoNA016803 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
JZRWCGZRTZMZEH-UHFFFAOYSA-N
[C12H17N4OS]+
265.1117585840907
N=C1NC(=NC=C1C[N+]2=CSC(=C2C)CCO)C
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

Mass Spectral Metadata

NameValue
C12H17N4OS
-1
0.5184333
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
MSMS-USMARCStd-Pos-V1.msp
positive
1.927258850990952
0.6545419567623547
266.1113
[M+H]+
31.673153641600095 ppm
-0.008428584090665936 Da