CID 868

3-oxopropanoic acid

Structural Information

Molecular Formula
C3H4O3
SMILES
C(C=O)C(=O)O
InChI
InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)
InChIKey
OAKURXIZZOAYBC-UHFFFAOYSA-N
Compound name
3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

403
References

24734
Patents

88.016045 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.023321 111.6
[M+Na]+ 111.00526 120.0
[M-H]- 87.008769 111.1
[M+NH4]+ 106.04987 134.6
[M+K]+ 126.97920 120.3
[M+H-H2O]+ 71.013305 107.9
[M+HCOO]- 133.01425 135.0
[M+CH3COO]- 147.02990 160.3
[M+Na-2H]- 108.99071 118.7
[M]+ 88.015496 112.2
[M]- 88.016594 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.