Spectrum CCMSLIB00000078462 for Nalidixic acid (NegGram)

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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
389-08-2
C12H12N2O3
232.08479224399997
O=C(O)C1=CN(C2=NC(=CC=C2C1=O)C)CC
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

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
232.085
1
Plate7_21_40_GD3_01_15768.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
2.565639435328714
0.5775018760656813
233.092
[M+H]+
3.2701422612442537 ppm
-7.622439999579456E-4 Da