CID 95689

4-(isopropyl)cyclohexyl propionate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCC(=O)OC1CCC(CC1)C(C)C

InChI

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

InChIKey

FFEOEKMMMQFWBO-UHFFFAOYSA-N

Compound name

(4-propan-2-ylcyclohexyl) propanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 43
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]+	199.169266	148.2
[M+Na]+	221.151208	152.0
[M-H]-	197.154714	150.7
[M+NH4]+	216.195813	167.5
[M+K]+	237.125148	151.5
[M+H-H2O]+	181.159250	142.5
[M+HCOO]-	243.160191	166.1
[M+CH3COO]-	257.175841	186.9
[M+Na-2H]-	219.136656	148.7
[M]+	198.16144142	146.2
[M]-	198.16253858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe