CID 112724

Cyclohexanol, methyl-, propanoate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCC(=O)OC1CCC(CC1)C

InChI

InChI=1S/C10H18O2/c1-3-10(11)12-9-6-4-8(2)5-7-9/h8-9H,3-7H2,1-2H3

InChIKey

QBHBYEFAABUFPR-UHFFFAOYSA-N

Compound name

(4-methylcyclohexyl) propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 31
Patents: 170.13068 Da
Monoisotopic Mass: 2.6
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]+	171.137956	139.0
[M+Na]+	193.119898	143.9
[M-H]-	169.123404	141.8
[M+NH4]+	188.164503	159.4
[M+K]+	209.093838	143.4
[M+H-H2O]+	153.127940	133.5
[M+HCOO]-	215.128881	158.5
[M+CH3COO]-	229.144531	179.9
[M+Na-2H]-	191.105346	141.8
[M]+	170.13013142	136.8
[M]-	170.13122858	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe