CID 12385

1,6-dicyanohexane

Structural Information

Molecular Formula

C₈H₁₂N₂

SMILES

C(CCCC#N)CCC#N

InChI

InChI=1S/C8H12N2/c9-7-5-3-1-2-4-6-8-10/h1-6H2

InChIKey

BTNXBLUGMAMSSH-UHFFFAOYSA-N

Compound name

octanedinitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 5006
Patents: 136.10005 Da
Monoisotopic Mass: 0.6
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]+	137.10733	138.4
[M+Na]+	159.08927	147.1
[M-H]-	135.09277	140.7
[M+NH4]+	154.13387	153.1
[M+K]+	175.06321	145.7
[M+H-H2O]+	119.09731	124.4
[M+HCOO]-	181.09825	151.4
[M+CH3COO]-	195.11390	210.8
[M+Na-2H]-	157.07472	142.2
[M]+	136.09950	132.1
[M]-	136.10060	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe