Spectrum CCMSLIB00000578059 for CAFFEATE

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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
331-39-5
1549111
C9H8O4
180.042258736
O=C(O)C=CC1=CC=C(O)C(O)=C1
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
QAIPRVGONGVQAS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
180.042
0
IROA_PLATE_pos_5_C.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
positive
1.8716305461977134
0.4760207397348081
181.05
[M+H]+
1.2633858050087987 ppm
-2.2873599999684302E-4 Da