CID 80247

1,2-ethylenediphosphonic acid

Structural Information

Molecular Formula
C2H8O6P2
SMILES
C(CP(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C2H8O6P2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)
InChIKey
XYJLPCAKKYOLGU-UHFFFAOYSA-N
Compound name
2-phosphonoethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

6652
Patents

189.97961 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.98689 142.2
[M+Na]+ 212.96883 149.1
[M-H]- 188.97233 135.1
[M+NH4]+ 208.01343 159.7
[M+K]+ 228.94277 148.3
[M+H-H2O]+ 172.97687 134.4
[M+HCOO]- 234.97781 169.6
[M+CH3COO]- 248.99346 170.6
[M+Na-2H]- 210.95428 145.1
[M]+ 189.97906 143.3
[M]- 189.98016 143.3
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