CID 117304

26252-11-9

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC(C)C1CCC(CC1)(C)OC(=O)C

InChI

InChI=1S/C12H22O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h9,11H,5-8H2,1-4H3

InChIKey

PXLKJWMSFPYVNB-UHFFFAOYSA-N

Compound name

(1-methyl-4-propan-2-ylcyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 2838
Patents: 198.16199 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]+	199.16927	147.0
[M+Na]+	221.15121	151.8
[M-H]-	197.15471	149.9
[M+NH4]+	216.19581	168.4
[M+K]+	237.12515	151.6
[M+H-H2O]+	181.15925	142.4
[M+HCOO]-	243.16019	164.9
[M+CH3COO]-	257.17584	186.4
[M+Na-2H]-	219.13666	148.8
[M]+	198.16144	145.3
[M]-	198.16254	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe