CID 54692150

21053-91-8

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CCCCCCCCC1=C(COC1=O)O

InChI

InChI=1S/C12H20O3/c1-2-3-4-5-6-7-8-10-11(13)9-15-12(10)14/h13H,2-9H2,1H3

InChIKey

XEWIJLZVIRYMIK-UHFFFAOYSA-N

Compound name

3-hydroxy-4-octyl-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.14125 Da
Monoisotopic Mass: 3.6
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]+	213.14853	149.7
[M+Na]+	235.13047	159.3
[M+NH4]+	230.17507	156.6
[M+K]+	251.10441	155.4
[M-H]-	211.13397	150.9
[M+Na-2H]-	233.11592	151.8
[M]+	212.14070	151.1
[M]-	212.14180	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.