CID 141702

1-cyanocyclohexyl acetate

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

CC(=O)OC1(CCCCC1)C#N

InChI

InChI=1S/C9H13NO2/c1-8(11)12-9(7-10)5-3-2-4-6-9/h2-6H2,1H3

InChIKey

KHJVAMGRTUVBMB-UHFFFAOYSA-N

Compound name

(1-cyanocyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 167.09464 Da
Monoisotopic Mass: 1.5
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]+	168.101916	135.9
[M+Na]+	190.083858	144.1
[M-H]-	166.087364	139.1
[M+NH4]+	185.128463	156.1
[M+K]+	206.057798	141.8
[M+H-H2O]+	150.091900	124.9
[M+HCOO]-	212.092841	152.9
[M+CH3COO]-	226.108491	189.3
[M+Na-2H]-	188.069306	141.1
[M]+	167.09409142	128.8
[M]-	167.09518858	128.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe