CID 102833

5-hexylfuran-2(5h)-one

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CCCCCCC1C=CC(=O)O1

InChI

InChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h7-9H,2-6H2,1H3

InChIKey

DKHZWQLGZWVFFH-UHFFFAOYSA-N

Compound name

2-hexyl-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 150
Patents: 168.11504 Da
Monoisotopic Mass: 3.1
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]+	169.12232	137.3
[M+Na]+	191.10426	144.5
[M-H]-	167.10776	141.2
[M+NH4]+	186.14886	158.6
[M+K]+	207.07820	144.1
[M+H-H2O]+	151.11230	132.2
[M+HCOO]-	213.11324	160.6
[M+CH3COO]-	227.12889	179.0
[M+Na-2H]-	189.08971	142.1
[M]+	168.11449	140.0
[M]-	168.11559	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe