Spectrum PM006102 for Caffeic 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
180.04
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
QAIPRVGONGVQAS-DUXPYHPUSA-N
C9H8O4
180.042258736
O=C(O)C=CC1=CC=C(O)C(O)=C1

Mass Spectral Metadata

NameValue
XCT
PM006102
Ma C, Xiao SY, Li ZG, Wang W, & Du LJ
Copyright(C) 2012 Plant Science Center, RIKEN
QIT
ESI
negative
Ananas comosus L
[M-H]-
MS2
0.0
NaN
179
[M-H]-
195.43427932970764 ppm
-0.03498273600001767 Da