CID 150875

3-formylpyruvate

Structural Information

Molecular Formula
C4H4O4
SMILES
C(C=O)C(=O)C(=O)O
InChI
InChI=1S/C4H4O4/c5-2-1-3(6)4(7)8/h2H,1H2,(H,7,8)
InChIKey
YEZSWHPLZBZVLH-UHFFFAOYSA-N
Compound name
2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

294
Patents

116.010956 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.01823 117.5
[M+Na]+ 139.00017 125.5
[M-H]- 115.00368 116.9
[M+NH4]+ 134.04478 139.1
[M+K]+ 154.97411 125.8
[M+H-H2O]+ 99.008216 113.5
[M+HCOO]- 161.00916 140.0
[M+CH3COO]- 175.02481 165.4
[M+Na-2H]- 136.98562 122.8
[M]+ 116.01041 118.5
[M]- 116.01150 118.5
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