CID 11073797

133481-09-1

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

C1CCC(CC1)(CC(=O)O)C#N

InChI

InChI=1S/C9H13NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-6H2,(H,11,12)

InChIKey

YGFXLCAKCKPSQQ-UHFFFAOYSA-N

Compound name

2-(1-cyanocyclohexyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 145
Patents: 167.09464 Da
Monoisotopic Mass: 1.4
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]+	168.101916	137.4
[M+Na]+	190.083858	145.2
[M-H]-	166.087364	139.3
[M+NH4]+	185.128463	156.8
[M+K]+	206.057798	142.0
[M+H-H2O]+	150.091900	126.6
[M+HCOO]-	212.092841	153.0
[M+CH3COO]-	226.108491	187.5
[M+Na-2H]-	188.069306	142.0
[M]+	167.09409142	128.7
[M]-	167.09518858	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe