Spectrum PM018543 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
164.05
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
PM018543
F. Matsuda and M. Suzuki.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/CH3COOH
QqQ
Micromass Quattromicro
20eV
ESI
negative
Green coffee beans of Coffea arabica (Arabica) and Coffea canephora (Robusta)
[M-H]-
MS2
0.0
NaN
162.9
[M-H]-
859.8411049722565 ppm
-0.1400681159999806 Da