CID 9793733

Oxane-2,4-dione

Structural Information

Molecular Formula

C₅H₆O₃

SMILES

C1COC(=O)CC1=O

InChI

InChI=1S/C5H6O3/c6-4-1-2-8-5(7)3-4/h1-3H2

InChIKey

CNRPRLWCUGZYJK-UHFFFAOYSA-N

Compound name

oxane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 234
Patents: 114.03169 Da
Monoisotopic Mass: -0.2
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]+	115.03897	116.5
[M+Na]+	137.02091	124.0
[M-H]-	113.02441	120.8
[M+NH4]+	132.06551	137.8
[M+K]+	152.99485	125.2
[M+H-H2O]+	97.028950	111.8
[M+HCOO]-	159.02989	138.3
[M+CH3COO]-	173.04554	165.7
[M+Na-2H]-	135.00636	124.5
[M]+	114.03114	114.7
[M]-	114.03224	114.7

Literature stripe

literature stripe

Patent stripe

patents stripe