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: 97
Patents: 219.1048 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	220.11208	148.3
[M+Na]+	242.09402	157.5
[M-H]-	218.09752	154.8
[M+NH4]+	237.13862	166.4
[M+K]+	258.06796	152.0
[M+H-H2O]+	202.10206	139.9
[M+HCOO]-	264.10300	170.5
[M+CH3COO]-	278.11865	161.4
[M+Na-2H]-	240.07947	157.1
[M]+	219.10425	148.0
[M]-	219.10535	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe