CID 13806054

2-(cyclohexylmethyl)butanoic acid

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCC(CC1CCCCC1)C(=O)O

InChI

InChI=1S/C11H20O2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h9-10H,2-8H2,1H3,(H,12,13)

InChIKey

GDZWTZDSOFTWKE-UHFFFAOYSA-N

Compound name

2-(cyclohexylmethyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 184.14633 Da
Monoisotopic Mass: 3.7
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]+	185.15361	144.6
[M+Na]+	207.13555	153.3
[M+NH4]+	202.18015	152.3
[M+K]+	223.10949	148.1
[M-H]-	183.13905	145.2
[M+Na-2H]-	205.12100	147.7
[M]+	184.14578	145.6
[M]-	184.14688	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe