Spectrum KO001093 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
C9H9NO3
O=C(O)CN=C(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
179.058243148

Mass Spectral Metadata

NameValue
KO001093
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
KEIO_ID H065
179.05824
MS2
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
CC BY-NC-SA
API3000, Applied Biosystems
LC-ESI-QQ
30 V
negative
1.946151847839674
0.5721960913919659
178
[M-H]-
286.3322921349002 ppm
-0.05096714800001223 Da