CID 4246475

1-(p-tolyl)isoquinoline

Structural Information

Molecular Formula
C16H13N
SMILES
CC1=CC=C(C=C1)C2=NC=CC3=CC=CC=C32
InChI
InChI=1S/C16H13N/c1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16/h2-11H,1H3
InChIKey
QJAZVTOBOGKESU-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

219.1048 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.11208 149.0
[M+Na]+ 242.09402 167.3
[M+NH4]+ 237.13862 160.0
[M+K]+ 258.06796 157.0
[M-H]- 218.09752 155.7
[M+Na-2H]- 240.07947 161.0
[M]+ 219.10425 153.9
[M]- 219.10535 153.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe