CID 521261

Tetronic acid

Structural Information

Molecular Formula
C4H4O3
SMILES
C1C(=O)COC1=O
InChI
InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1-2H2
InChIKey
JCGNDDUYTRNOFT-UHFFFAOYSA-N
Compound name
oxolane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

78
References

101520
Patents

100.016045 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.02332 112.4
[M+Na]+ 123.00526 121.2
[M-H]- 99.008769 117.0
[M+NH4]+ 118.04987 136.0
[M+K]+ 138.97920 122.5
[M+H-H2O]+ 83.013305 108.4
[M+HCOO]- 145.01425 136.5
[M+CH3COO]- 159.02990 162.3
[M+Na-2H]- 120.99071 119.6
[M]+ 100.01550 112.2
[M]- 100.01659 112.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe