CID 85452

4-methylcyclohexyl butyrate

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCC(=O)OC1CCC(CC1)C

InChI

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

InChIKey

QKCCZGILHFUAHN-UHFFFAOYSA-N

Compound name

(4-methylcyclohexyl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 184.14633 Da
Monoisotopic Mass: 3.0
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	143.6
[M+Na]+	207.135548	148.1
[M-H]-	183.139054	146.3
[M+NH4]+	202.180153	163.5
[M+K]+	223.109488	147.3
[M+H-H2O]+	167.143590	137.9
[M+HCOO]-	229.144531	162.8
[M+CH3COO]-	243.160181	183.0
[M+Na-2H]-	205.120996	145.9
[M]+	184.14578142	141.8
[M]-	184.14687858	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe