CID 36081

4-tert-butylcyclohexyl acetate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC(=O)OC1CCC(CC1)C(C)(C)C

InChI

InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3

InChIKey

MBZRJSQZCBXRGK-UHFFFAOYSA-N

Compound name

(4-tert-butylcyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 14637
Patents: 198.16199 Da
Monoisotopic Mass: 3.4
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]+	199.16927	147.5
[M+Na]+	221.15121	157.1
[M+NH4]+	216.19581	155.4
[M+K]+	237.12515	152.1
[M-H]-	197.15471	148.3
[M+Na-2H]-	219.13666	151.2
[M]+	198.16144	149.0
[M]-	198.16254	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe