Spectrum CCMSLIB00005720528 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
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
179.05824314799997
O=C(O)CN=C(O)C=1C=CC=CC1
QIAFMBKCNZACKA-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
179.058
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
1.618567496795192
0.48067279458534934
180.066
[M+H]+
1.1837215241736485 ppm
-2.131479999718522E-4 Da