CID 56222

91349-97-2

Structural Information

Molecular Formula

C₁₁H₁₂N₂

SMILES

C1CN(CC2=CC=CC=C21)CC#N

InChI

InChI=1S/C11H12N2/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4H,5,7-9H2

InChIKey

GPKIELSFWJGBHA-UHFFFAOYSA-N

Compound name

2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 27
Patents: 172.10005 Da
Monoisotopic Mass: 1.6
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]+	173.10733	136.4
[M+Na]+	195.08927	145.8
[M-H]-	171.09277	138.3
[M+NH4]+	190.13387	154.3
[M+K]+	211.06321	140.5
[M+H-H2O]+	155.09731	123.2
[M+HCOO]-	217.09825	152.8
[M+CH3COO]-	231.11390	147.6
[M+Na-2H]-	193.07472	143.6
[M]+	172.09950	128.9
[M]-	172.10060	128.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe