CID 43156642

3-oxo-2-phenylhexanenitrile

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

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

InChI

InChI=1S/C12H13NO/c1-2-6-12(14)11(9-13)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6H2,1H3

InChIKey

WOWZLACRYYWSFE-UHFFFAOYSA-N

Compound name

3-oxo-2-phenylhexanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 187.09972 Da
Monoisotopic Mass: 2.4
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]+	188.10700	144.1
[M+Na]+	210.08894	155.6
[M+NH4]+	205.13354	148.9
[M+K]+	226.06288	146.1
[M-H]-	186.09244	138.7
[M+Na-2H]-	208.07439	147.9
[M]+	187.09917	143.3
[M]-	187.10027	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe