CID 3526948

1,2-cyclohexanediacetonitrile

Structural Information

Molecular Formula

C₁₀H₁₄N₂

SMILES

C1CCC(C(C1)CC#N)CC#N

InChI

InChI=1S/C10H14N2/c11-7-5-9-3-1-2-4-10(9)6-8-12/h9-10H,1-6H2

InChIKey

FGLZWKOCMIRVFJ-UHFFFAOYSA-N

Compound name

2-[2-(cyanomethyl)cyclohexyl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 162.11569 Da
Monoisotopic Mass: 2.1
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]+	163.122966	145.1
[M+Na]+	185.104908	153.6
[M-H]-	161.108414	148.6
[M+NH4]+	180.149513	159.0
[M+K]+	201.078848	149.8
[M+H-H2O]+	145.112950	130.8
[M+HCOO]-	207.113891	155.9
[M+CH3COO]-	221.129541	212.8
[M+Na-2H]-	183.090356	147.3
[M]+	162.11514142	135.0
[M]-	162.11623858	135.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.