Spectrum KO003377 for Metronidazole

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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/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
VAOCPAMSLUNLGC-UHFFFAOYSA-N
C6H9N3O3
171.064391148
O=N(=O)C1=CN=C(N1CCO)C

Mass Spectral Metadata

NameValue
KO003377
2016.01.19 (Created 2007.09.04, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID M033
171.06439
API3000, Applied Biosystems
LC-ESI-QQ
MS2
10 V
positive
1.4406728598678011
0.4120319589023181
172
[M+H]+
420.7043488372024 ppm
-0.07236114799999882 Da