CID 546

Phosphonoacetic acid

Structural Information

Molecular Formula
C2H5O5P
SMILES
C(C(=O)O)P(=O)(O)O
InChI
InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
InChIKey
XUYJLQHKOGNDPB-UHFFFAOYSA-N
Compound name
2-phosphonoacetic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1506
References

22350
Patents

139.98746 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.994736 125.7
[M+Na]+ 162.976678 133.3
[M-H]- 138.980184 121.3
[M+NH4]+ 158.021283 145.6
[M+K]+ 178.950618 133.1
[M+H-H2O]+ 122.984720 120.1
[M+HCOO]- 184.985661 150.3
[M+CH3COO]- 199.001311 163.6
[M+Na-2H]- 160.962126 129.3
[M]+ 139.98691142 126.0
[M]- 139.98800858 126.0
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