CID 325287

2h-pyran-3,5(4h,6h)-dione

Structural Information

Molecular Formula

C₅H₆O₃

SMILES

C1C(=O)COCC1=O

InChI

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

InChIKey

SMIQVIXGQSMHKF-UHFFFAOYSA-N

Compound name

oxane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 268
Patents: 114.03169 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]+	115.03897	118.7
[M+Na]+	137.02091	130.2
[M+NH4]+	132.06551	127.1
[M+K]+	152.99485	125.6
[M-H]-	113.02441	121.1
[M+Na-2H]-	135.00636	123.6
[M]+	114.03114	120.8
[M]-	114.03224	120.8

Literature stripe

literature stripe

Patent stripe

patents stripe