Spectrum CCMSLIB00000078727 for NCGC00160252-01!3-(4-methoxy-phenyl)-isochromen-1-one

Rating: (*)★(*)★(*)★(*)★(*)☆

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
C16H12O3
252.078644244
O=C1OC(=CC=2C=CC=CC12)C=3C=CC(OC)=CC3
InChI=1S/C16H12O3/c1-18-13-8-6-11(7-9-13)15-10-12-4-2-3-5-14(12)16(17)19-15/h2-10H,1H3
LCTOHXUIVJEHSV-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Prestwick Phytochem Lib
qTOF
252.079
1
p1-H02_GH2_01_17958.mzXML
MS2
GNPS-PRESTWICKPHYTOCHEM
vphelan, Dorrestein, VVP/LMS
positive
5.194342993052609
0.783224004968891
253.086
[M+H]+
2.4270169033077655 ppm
-6.142439999905491E-4 Da