Spectrum MoNA032889 for P-COUMARIC ACID

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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
NGSWKAQJJWESNS-ZZXKWVIFSA-N
C9H8O3
164.04734411599998
O=C(O)C=CC1=CC=C(O)C=C1
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+

Mass Spectral Metadata

NameValue
4.204765668252061 ppm
-6.940159999828666E-4 Da
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C9H8O3
positive
20 eV
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
1.4969935906820235
0.5084138612734358
165.0546201
[M+H]+