Spectrum VF-NPL-QTOF007689 for Famotidine

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
XUFQPHANEAPEMJ-UHFFFAOYSA-N
C8H15N7O2S3
337.04493572
O=S(=O)(N)NC(=N)CCSCC=1N=C(SC1)NC(=N)N
InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)

Mass Spectral Metadata

NameValue
Agilent 6530 Q-TOF
MS2
LC-ESI-QTOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
E5
1.03 minutes
3.2373479963221614
0.9518259698118663
360.0347
[M+Na]+
0.01588735765455186 ppm
-5.720000046949281E-6 Da