CID 54692150

2(5h)furanone, 4-hydroxy-3-octyl-

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]+	213.148526	149.8
[M+Na]+	235.130468	156.4
[M-H]-	211.133974	152.2
[M+NH4]+	230.175073	168.7
[M+K]+	251.104408	155.0
[M+H-H2O]+	195.138510	144.5
[M+HCOO]-	257.139451	171.0
[M+CH3COO]-	271.155101	185.6
[M+Na-2H]-	233.115916	152.3
[M]+	212.14070142	153.1
[M]-	212.14179858	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.