Spectrum CCMSLIB00000578069 for HIPPURATE

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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
495-69-2
464
C9H9NO3
179.05824314799997
O=C(O)CNC(=O)C=1C=CC=CC1
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
QIAFMBKCNZACKA-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
179.058
0
IROA_PLATE_pos_5_G.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
positive
0.8980875430470872
0.22957113028245016
180.07
[M+H]+
21.029888376846923 ppm
0.0037868520000188255 Da