CID 89315

3-tert-butylcyclohexyl acetate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC(=O)OC1CCCC(C1)C(C)(C)C

InChI

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

InChIKey

NHUNEDUXIBOQML-UHFFFAOYSA-N

Compound name

(3-tert-butylcyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 59
Patents: 198.16199 Da
Monoisotopic Mass: 3.6
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]+	199.169266	147.2
[M+Na]+	221.151208	151.9
[M-H]-	197.154714	150.1
[M+NH4]+	216.195813	166.8
[M+K]+	237.125148	151.3
[M+H-H2O]+	181.159250	142.2
[M+HCOO]-	243.160191	164.6
[M+CH3COO]-	257.175841	185.7
[M+Na-2H]-	219.136656	149.8
[M]+	198.16144142	145.3
[M]-	198.16253858	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe