Spectrum CCMSLIB00000224029 for 1-(4-methoxyphenyl)isoquinoline

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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
InChI=1S/C16H13NO/c1-18-14-8-6-13(7-9-14)16-15-5-3-2-4-12(15)10-11-17-16/h2-11H,1H3
C16H13NO
235.099714036
N=1C=CC=2C=CC=CC2C1C=3C=CC(OC)=CC3
VRGXPRJRDIGSKC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Other
qTof
235.1
1
f.danieldemarque/NA_50.mgf;
MS2
GNPS-LIBRARY
danieldemarque, Giuliano Clososki, Daniel Demarque
positive
2.131271920231014
0.544800456764635
236.11
[M+H]+
9.808834865184728 ppm
0.0023159640000187665 Da