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
9
Annotation Hits

1507
References

23565
Patents

139.98746 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.99474 125.7
[M+Na]+ 162.97668 133.3
[M-H]- 138.98018 121.3
[M+NH4]+ 158.02128 145.6
[M+K]+ 178.95062 133.1
[M+H-H2O]+ 122.98472 120.1
[M+HCOO]- 184.98566 150.3
[M+CH3COO]- 199.00131 163.6
[M+Na-2H]- 160.96213 129.3
[M]+ 139.98691 126.0
[M]- 139.98801 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