Spectrum TUE00375 for Hydrochlorothiazide

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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/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)
JZUFKLXOESDKRF-UHFFFAOYSA-N
C7H8ClN3O4S2
296.96447541599997
O=S(=O)(N)C=1C=C2C(=CC1Cl)NCNS2(=O)=O

Mass Spectral Metadata

NameValue
TUE00375
2015.11.27
296.96448
Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
CC BY
Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
CONFIDENCE Reference Standard (Level 1)
6550 Q-TOF (Agilent Technologies)
LC-ESI-QTOF
MS2
10.0V
12000 (m/z 120) - 26000 (m/z 1000)
Flow injection
AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
negative
0.7385791685541654
0.4589050393606949
295.9572
[M-H]-
0.001973258362691184 ppm
5.840000198986672E-7 Da