CID 2773663

880-68-2

Structural Information

Molecular Formula
C6H8O6P2
SMILES
C1=CC(=CC=C1P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C6H8O6P2/c7-13(8,9)5-1-2-6(4-3-5)14(10,11)12/h1-4H,(H2,7,8,9)(H2,10,11,12)
InChIKey
JHDJUJAFXNIIIW-UHFFFAOYSA-N
Compound name
(4-phosphonophenyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

253
Patents

237.97961 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.98689 151.3
[M+Na]+ 260.96883 158.4
[M-H]- 236.97233 147.8
[M+NH4]+ 256.01343 166.8
[M+K]+ 276.94277 156.7
[M+H-H2O]+ 220.97687 142.3
[M+HCOO]- 282.97781 179.0
[M+CH3COO]- 296.99346 179.6
[M+Na-2H]- 258.95428 154.0
[M]+ 237.97906 151.4
[M]- 237.98016 151.4
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