CID 243783

Cyclohexyl butyrate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCC(=O)OC1CCCCC1

InChI

InChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3

InChIKey

VZHUBBUZNIULNM-UHFFFAOYSA-N

Compound name

cyclohexyl butanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 2314
Patents: 170.13068 Da
Monoisotopic Mass: 2.8
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	143.8
[M-H]-	169.12340	142.3
[M+NH4]+	188.16450	160.0
[M+K]+	209.09384	143.3
[M+H-H2O]+	153.12794	134.1
[M+HCOO]-	215.12888	159.4
[M+CH3COO]-	229.14453	178.8
[M+Na-2H]-	191.10535	143.3
[M]+	170.13013	137.3
[M]-	170.13123	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe