CID 106880

Octahydroeugenyl acetate

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CCCC1CCC(C(C1)OC)OC(=O)C

InChI

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

InChIKey

DCHIIKAIQRAGHB-UHFFFAOYSA-N

Compound name

(2-methoxy-4-propylcyclohexyl) acetate

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	150.3
[M+Na]+	237.146108	155.2
[M-H]-	213.149614	153.1
[M+NH4]+	232.190713	169.2
[M+K]+	253.120048	154.8
[M+H-H2O]+	197.154150	144.5
[M+HCOO]-	259.155091	169.4
[M+CH3COO]-	273.170741	189.2
[M+Na-2H]-	235.131556	151.4
[M]+	214.15634142	150.8
[M]-	214.15743858	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.