Spectrum MoNA023903 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
179.058243148
O=C(O)CN=C(O)C=1C=CC=CC1

Mass Spectral Metadata

NameValue
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C9H9NO3
179.0
179.05823999999998
IROA_DB_for_mona_filtered_exported_addedInfo.msp
negative
1.7882803788163217
0.4784479532564038
178.05094
[M-H]-
0.15247321926596624 ppm
-2.71480000151314E-5 Da