CID 23156

6687-82-7

Structural Information

Molecular Formula

C₁₃H₁₁N₃

SMILES

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

InChI

InChI=1S/C13H11N3/c14-7-11(8-15)9-16-6-5-12-3-1-2-4-13(12)10-16/h1-4,9H,5-6,10H2

InChIKey

XWXNAUJZOYZIRK-UHFFFAOYSA-N

Compound name

2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 209.09529 Da
Monoisotopic Mass: 1.8
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]+	210.102566	158.7
[M+Na]+	232.084508	168.0
[M-H]-	208.088014	160.6
[M+NH4]+	227.129113	170.5
[M+K]+	248.058448	161.1
[M+H-H2O]+	192.092550	142.8
[M+HCOO]-	254.093491	167.7
[M+CH3COO]-	268.109141	165.2
[M+Na-2H]-	230.069956	160.8
[M]+	209.09474142	148.2
[M]-	209.09583858	148.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.