CID 70792

Cyclohexyl isobutyrate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC(C)C(=O)OC1CCCCC1

InChI

InChI=1S/C10H18O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

InChIKey

IYYXBWAISHVFEX-UHFFFAOYSA-N

Compound name

cyclohexyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 236
Patents: 170.13068 Da
Monoisotopic Mass: 3.0
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]+	171.13796	139.9
[M+Na]+	193.11990	143.6
[M-H]-	169.12340	142.4
[M+NH4]+	188.16450	160.0
[M+K]+	209.09384	143.6
[M+H-H2O]+	153.12794	134.3
[M+HCOO]-	215.12888	158.5
[M+CH3COO]-	229.14453	179.7
[M+Na-2H]-	191.10535	142.1
[M]+	170.13013	136.7
[M]-	170.13123	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe