CID 85931447

2-carboxy-4-dodecanolide

Structural Information

Molecular Formula

C₁₃H₂₂O₄

SMILES

CCCCCCCCC1CC(C(=O)O1)C(=O)O

InChI

InChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-10-9-11(12(14)15)13(16)17-10/h10-11H,2-9H2,1H3,(H,14,15)

InChIKey

FMXVFWDIAZJILA-UHFFFAOYSA-N

Compound name

5-octyl-2-oxooxolane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 242.15181 Da
Monoisotopic Mass: 4.6
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]+	243.15909	158.2
[M+Na]+	265.14103	163.3
[M-H]-	241.14453	160.1
[M+NH4]+	260.18563	175.5
[M+K]+	281.11497	162.2
[M+H-H2O]+	225.14907	152.8
[M+HCOO]-	287.15001	176.9
[M+CH3COO]-	301.16566	191.2
[M+Na-2H]-	263.12648	158.1
[M]+	242.15126	160.5
[M]-	242.15236	160.5

Literature stripe

literature stripe

Patent stripe

patents stripe