Spectrum MoNA002191 for KYNURENIC ACID

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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/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
HCZHHEIFKROPDY-UHFFFAOYSA-N
C10H7NO3
189.042593084
O=C(O)C1=CC(=O)C=2C=CC=CC2N1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent QTOF 6550
40
C10H7NO3
189.04259
189.04259
qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
1.6437425304673343
0.4786687988587828
190.051177978516
[M+H]+
3.235415441940785 ppm
6.148945159907271E-4 Da