Spectrum VF-NPL-QTOF008001 for Hydrochlorothiazide

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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
JZUFKLXOESDKRF-UHFFFAOYSA-N
C7H8ClN3O4S2
296.964475416
O=S(=O)(N)C=1C=C2C(=CC1Cl)NCNS2(=O)=O
InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
40 V
E16
1.1042 minutes
3.17894639546105
0.8677201866711958
295.9578
[M-H]-
2.029289310783406 ppm
6.005839999829732E-4 Da