CID 86623

5-octylfuran-2(5h)-one

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CCCCCCCCC1C=CC(=O)O1

InChI

InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h9-11H,2-8H2,1H3

InChIKey

BWXCHUAWFSHXMU-UHFFFAOYSA-N

Compound name

2-octyl-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 16
Patents: 196.14633 Da
Monoisotopic Mass: 4.2
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]+	197.153606	146.8
[M+Na]+	219.135548	153.1
[M-H]-	195.139054	150.3
[M+NH4]+	214.180153	166.9
[M+K]+	235.109488	152.1
[M+H-H2O]+	179.143590	141.3
[M+HCOO]-	241.144531	169.3
[M+CH3COO]-	255.160181	185.1
[M+Na-2H]-	217.120996	150.5
[M]+	196.14578142	150.2
[M]-	196.14687858	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe