Spectrum PM018201 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
164.0473441
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
NGSWKAQJJWESNS-ZZXKWVIFSA-N
C9H8O3
164.04734411599998
O=C(O)C=CC1=CC=C(O)C=C1

Mass Spectral Metadata

NameValue
[M+H]+
MS2
39.467818002777754 ppm
Copyright(C) 2012 Plant Science Center, RIKEN
PM018201
F. Matsuda and M. Suzuki.
H2O/CH3CN/HCOOH
Q-TOF
QTOF Premier
15->55V
ESI
positive
Arabidopsis thaliana
1.1669841315084284
0.7250880089828948
165.0488
[M+H]+
-0.006514115999976866 Da