Spectrum KO003871 for Pyrazinamide

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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/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
IPEHBUMCGVEMRF-UHFFFAOYSA-N
C5H5N3O
123.04326178
N=C(O)C1=NC=CN=C1

Mass Spectral Metadata

NameValue
KO003871
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 P098
123.04326
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
positive
1.49625911035709
0.8350781095644073
124
[M+H]+
413.1595161289906 ppm
-0.05123177999999484 Da