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

24545
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

literature stripe

Patent stripe

patents stripe