CID 77869

4200-92-4

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CCCCCCCCC1CC(=O)OC1=O

InChI

InChI=1S/C12H20O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h10H,2-9H2,1H3

InChIKey

OAJCSERLBQROJC-UHFFFAOYSA-N

Compound name

3-octyloxolane-2,5-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1594
Patents: 212.14125 Da
Monoisotopic Mass: 3.7
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	149.4
[M+Na]+	235.130468	155.8
[M-H]-	211.133974	152.9
[M+NH4]+	230.175073	168.9
[M+K]+	251.104408	154.9
[M+H-H2O]+	195.138510	144.2
[M+HCOO]-	257.139451	170.9
[M+CH3COO]-	271.155101	187.8
[M+Na-2H]-	233.115916	151.6
[M]+	212.14070142	152.6
[M]-	212.14179858	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe