CID 73772

Pentanoic acid, cyclohexyl ester

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCCC(=O)OC1CCCCC1

InChI

InChI=1S/C11H20O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h10H,2-9H2,1H3

InChIKey

YLCHTSSXNSNXSW-UHFFFAOYSA-N

Compound name

cyclohexyl pentanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 380
Patents: 184.14633 Da
Monoisotopic Mass: 3.3
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	144.5
[M+Na]+	207.135548	148.0
[M-H]-	183.139054	146.7
[M+NH4]+	202.180153	164.0
[M+K]+	223.109488	147.2
[M+H-H2O]+	167.143590	138.5
[M+HCOO]-	229.144531	163.7
[M+CH3COO]-	243.160181	181.8
[M+Na-2H]-	205.120996	147.3
[M]+	184.14578142	142.3
[M]-	184.14687858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe