Spectrum CCMSLIB00005464217 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
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)
C9H9NO3
179.058243148
O=C(O)CN=C(O)C=1C=CC=CC1
QIAFMBKCNZACKA-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
179.058
1
MSV000084479/peak/mzXML/GNPS00005_F11_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
1.1254082077261325
0.3277263835625921
180.066
[M+H]+
1.183721524331489 ppm
-2.131480000002739E-4 Da