CID 106917

3,3,5-trimethylcyclohexyl acetate

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CC1CC(CC(C1)(C)C)OC(=O)C

InChI

InChI=1S/C11H20O2/c1-8-5-10(13-9(2)12)7-11(3,4)6-8/h8,10H,5-7H2,1-4H3

InChIKey

OIVWFAFCHQDCCG-UHFFFAOYSA-N

Compound name

(3,3,5-trimethylcyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 778
Patents: 184.14633 Da
Monoisotopic Mass: 3.2
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]+	185.15361	143.0
[M+Na]+	207.13555	153.5
[M+NH4]+	202.18015	152.7
[M+K]+	223.10949	146.1
[M-H]-	183.13905	144.5
[M+Na-2H]-	205.12100	148.4
[M]+	184.14578	144.9
[M]-	184.14688	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe