CID 94769

Cyclohexanepentanoic acid

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

C1CCC(CC1)CCCCC(=O)O

InChI

InChI=1S/C11H20O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h10H,1-9H2,(H,12,13)

InChIKey

YMUHUYBRWUUAJF-UHFFFAOYSA-N

Compound name

5-cyclohexylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 629
Patents: 184.14633 Da
Monoisotopic Mass: 3.9
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]+	185.153606	144.9
[M+Na]+	207.135548	147.9
[M-H]-	183.139054	145.6
[M+NH4]+	202.180153	163.6
[M+K]+	223.109488	146.2
[M+H-H2O]+	167.143590	139.1
[M+HCOO]-	229.144531	162.6
[M+CH3COO]-	243.160181	179.8
[M+Na-2H]-	205.120996	147.3
[M]+	184.14578142	140.9
[M]-	184.14687858	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe