CID 18234

3041-40-5

Structural Information

Molecular Formula

C₉H₆N₂

SMILES

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

InChI

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

InChIKey

OFCTVAYVCDCQDA-UHFFFAOYSA-N

Compound name

2-phenylpropanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 236
Patents: 142.0531 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]+	143.060376	146.4
[M+Na]+	165.042318	156.1
[M-H]-	141.045824	149.9
[M+NH4]+	160.086923	160.4
[M+K]+	181.016258	152.4
[M+H-H2O]+	125.050360	131.6
[M+HCOO]-	187.051301	159.1
[M+CH3COO]-	201.066951	210.0
[M+Na-2H]-	163.027766	149.7
[M]+	142.05255142	137.8
[M]-	142.05364858	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe