CID 21911966

1170735-91-7

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CCOC(=O)C1CCC(CC1)(C)O

InChI

InChI=1S/C10H18O3/c1-3-13-9(11)8-4-6-10(2,12)7-5-8/h8,12H,3-7H2,1-2H3

InChIKey

JKALPDWAEURSNZ-UHFFFAOYSA-N

Compound name

ethyl 4-hydroxy-4-methylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 186.1256 Da
Monoisotopic Mass: 1.2
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]+	187.132876	142.1
[M+Na]+	209.114818	147.5
[M-H]-	185.118324	143.9
[M+NH4]+	204.159423	163.2
[M+K]+	225.088758	146.8
[M+H-H2O]+	169.122860	137.7
[M+HCOO]-	231.123801	160.4
[M+CH3COO]-	245.139451	178.9
[M+Na-2H]-	207.100266	145.7
[M]+	186.12505142	139.9
[M]-	186.12614858	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe