Spectrum KO001091 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
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
C9H9NO3
179.05824314799997
O=C(O)CN=C(O)C=1C=CC=CC1

Mass Spectral Metadata

NameValue
KO001091
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 H065
179.05824
API3000, Applied Biosystems
LC-ESI-QQ
MS2
10 V
negative
0.5901629083530034
0.15503420908445492
178
[M-H]-
286.3322921347405 ppm
-0.05096714799998381 Da