Spectrum PB004701 for Coumarin

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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
Natural Product; Coumarins
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
C9H6O2
146.036779432
O=C1OC=2C=CC=CC2C=C1

Mass Spectral Metadata

NameValue
PB004701
2016.01.19 (Created 2009.05.11, modified 2013.06.04)
Schmidt J, Institute of Plant Biochemistry, Halle, Germany
CC BY-SA
146.03678
TSQ QUANTUM AM
LC-ESI-QQ
MS2
23 eV
ESI
positive
1.8680468925341747
0.48791377908811034
[M+H]+
147.044749432
0.0 ppm
0.0 Da