CID 12439073

1,3-acetonedicarboxylic acid anhydride

Structural Information

Molecular Formula

C₅H₄O₄

SMILES

C1C(=O)CC(=O)OC1=O

InChI

InChI=1S/C5H4O4/c6-3-1-4(7)9-5(8)2-3/h1-2H2

InChIKey

UNBPFPUTIKOOOI-UHFFFAOYSA-N

Compound name

oxane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 125
Patents: 128.01096 Da
Monoisotopic Mass: -0.3
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]+	129.01824	117.0
[M+Na]+	151.00018	125.7
[M-H]-	127.00368	121.7
[M+NH4]+	146.04478	137.9
[M+K]+	166.97412	126.7
[M+H-H2O]+	111.00822	112.4
[M+HCOO]-	173.00916	139.2
[M+CH3COO]-	187.02481	168.1
[M+Na-2H]-	148.98563	124.4
[M]+	128.01041	116.3
[M]-	128.01151	116.3

Literature stripe

literature stripe

Patent stripe

patents stripe