CID 103503

51632-39-4

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CCC(C(=O)OCC)C1(CCCCC1)O

InChI

InChI=1S/C12H22O3/c1-3-10(11(13)15-4-2)12(14)8-6-5-7-9-12/h10,14H,3-9H2,1-2H3

InChIKey

CPCOUDFALHSPMH-UHFFFAOYSA-N

Compound name

ethyl 2-(1-hydroxycyclohexyl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.15689 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]+	215.164166	152.5
[M+Na]+	237.146108	155.8
[M-H]-	213.149614	153.5
[M+NH4]+	232.190713	172.0
[M+K]+	253.120048	155.1
[M+H-H2O]+	197.154150	147.5
[M+HCOO]-	259.155091	169.0
[M+CH3COO]-	273.170741	184.6
[M+Na-2H]-	235.131556	154.3
[M]+	214.15634142	149.9
[M]-	214.15743858	149.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.