CID 77368

3759-28-2

Structural Information

Molecular Formula

C₉H₆N₂

SMILES

C1=CC=C(C(=C1)CC#N)C#N

InChI

InChI=1S/C9H6N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5H2

InChIKey

GKHSEDFDYXZGCG-UHFFFAOYSA-N

Compound name

2-(cyanomethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 182
Patents: 142.0531 Da
Monoisotopic Mass: 1.5
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]+	143.060376	144.2
[M+Na]+	165.042318	154.7
[M-H]-	141.045824	147.9
[M+NH4]+	160.086923	158.5
[M+K]+	181.016258	150.9
[M+H-H2O]+	125.050360	129.6
[M+HCOO]-	187.051301	157.6
[M+CH3COO]-	201.066951	210.2
[M+Na-2H]-	163.027766	148.0
[M]+	142.05255142	136.3
[M]-	142.05364858	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe