CID 4248455

218137-86-1

Structural Information

Molecular Formula

C₁₄H₂₂O₄

SMILES

CCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O

InChI

InChI=1S/C14H22O4/c1-3-4-5-6-7-8-9-11-12(13(15)16)10(2)14(17)18-11/h11-12H,2-9H2,1H3,(H,15,16)

InChIKey

VCWLZDVWHQVAJU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 131
References: 488
Patents: 254.15181 Da
Monoisotopic Mass: 4.0
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]+	255.15909	160.4
[M+Na]+	277.14103	166.4
[M-H]-	253.14453	162.6
[M+NH4]+	272.18563	177.6
[M+K]+	293.11497	164.4
[M+H-H2O]+	237.14907	155.3
[M+HCOO]-	299.15001	179.1
[M+CH3COO]-	313.16566	194.7
[M+Na-2H]-	275.12648	159.3
[M]+	254.15126	162.9
[M]-	254.15236	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe