Spectrum CCMSLIB00000224023 for 1-(o-tolyl)isoquinoline

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
InChI=1S/C16H13N/c1-12-6-2-4-8-14(12)16-15-9-5-3-7-13(15)10-11-17-16/h2-11H,1H3
C16H13N
219.104799416
N=1C=CC=2C=CC=CC2C1C=3C=CC=CC3C
PCVCHIVLKSOTJT-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Other
qTof
219.105
1
f.danieldemarque/EM_107.mgf;
MS2
GNPS-LIBRARY
danieldemarque, Giuliano Clososki, Daniel Demarque
positive
2.339700981161236
0.598079555747697
220.11
[M+H]+
12.581963563573959 ppm
-0.002769415999978264 Da