CID 8128

Adiponitrile

Structural Information

Molecular Formula

C₆H₈N₂

SMILES

C(CCC#N)CC#N

InChI

InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2

InChIKey

BTGRAWJCKBQKAO-UHFFFAOYSA-N

Compound name

hexanedinitrile

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 41
References: 32484
Patents: 108.06875 Da
Monoisotopic Mass: -0.3
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]+	109.07603	152.1
[M+Na]+	131.05797	159.9
[M+NH4]+	126.10257	153.1
[M+K]+	147.03191	149.6
[M-H]-	107.06147	141.3
[M+Na-2H]-	129.04342	150.9
[M]+	108.06820	148.8
[M]-	108.06930	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe