CID 4195202

2-oxo-1,3-cyclohexanedipropionitrile

Structural Information

Molecular Formula

C₁₂H₁₆N₂O

SMILES

C1CC(C(=O)C(C1)CCC#N)CCC#N

InChI

InChI=1S/C12H16N2O/c13-8-2-6-10-4-1-5-11(12(10)15)7-3-9-14/h10-11H,1-7H2

InChIKey

AWHFKTMJYGMAKQ-UHFFFAOYSA-N

Compound name

3-[3-(2-cyanoethyl)-2-oxocyclohexyl]propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.12627 Da
Monoisotopic Mass: 1.1
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]+	205.133546	152.1
[M+Na]+	227.115488	160.7
[M-H]-	203.118994	155.7
[M+NH4]+	222.160093	165.0
[M+K]+	243.089428	156.8
[M+H-H2O]+	187.123530	137.7
[M+HCOO]-	249.124471	162.8
[M+CH3COO]-	263.140121	218.1
[M+Na-2H]-	225.100936	153.2
[M]+	204.12572142	143.2
[M]-	204.12681858	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe