Spectrum KO003628 for Nalidixate

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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/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
MHWLWQUZZRMNGJ-UHFFFAOYSA-N
C12H12N2O3
232.084792244
O=C(O)C1=CN(C2=NC(=CC=C2C1=O)C)CC

Mass Spectral Metadata

NameValue
KO003628
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 N067
232.08479
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
positive
0.7534406302002591
0.20712653862113106
233
[M+H]+
398.1212188841173 ppm
-0.09276224399999933 Da