Spectrum KO003956 for Quinoline

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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/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
SMWDFEZZVXVKRB-UHFFFAOYSA-N
C9H7N
129.057849224
N=1C=CC=C2C=CC=CC12

Mass Spectral Metadata

NameValue
KO003956
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID Q008
129.05785
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
positive
1.2160452255231775
0.4129972582646068
130
[M+H]+
506.30172307688343 ppm
-0.06581922399999485 Da