CID 139743

14352-61-5

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

COC(=O)CC1CCCCC1

InChI

InChI=1S/C9H16O2/c1-11-9(10)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3

InChIKey

IMXBRVLCKXGWSS-UHFFFAOYSA-N

Compound name

methyl 2-cyclohexylacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 4841
Patents: 156.11504 Da
Monoisotopic Mass: 2.8
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]+	157.12232	135.2
[M+Na]+	179.10426	139.6
[M-H]-	155.10776	137.8
[M+NH4]+	174.14886	155.9
[M+K]+	195.07820	139.3
[M+H-H2O]+	139.11230	129.6
[M+HCOO]-	201.11324	155.1
[M+CH3COO]-	215.12889	175.8
[M+Na-2H]-	177.08971	139.2
[M]+	156.11449	132.3
[M]-	156.11559	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe