CID 439811

3-phosphonopyruvate

Structural Information

Molecular Formula
C3H5O6P
SMILES
C(C(=O)C(=O)O)P(=O)(O)O
InChI
InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)
InChIKey
CHDDAVCOAOFSLD-UHFFFAOYSA-N
Compound name
2-oxo-3-phosphonopropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

33
References

826
Patents

167.98238 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.989656 130.3
[M+Na]+ 190.971598 137.5
[M-H]- 166.975104 125.8
[M+NH4]+ 186.016203 148.9
[M+K]+ 206.945538 137.5
[M+H-H2O]+ 150.979640 124.5
[M+HCOO]- 212.980581 154.1
[M+CH3COO]- 226.996231 168.9
[M+Na-2H]- 188.957046 132.6
[M]+ 167.98183142 131.1
[M]- 167.98292858 131.1
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