CID 13669032

(3,5-diphosphonophenyl)phosphonic acid

Structural Information

Molecular Formula
C6H9O9P3
SMILES
C1=C(C=C(C=C1P(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C6H9O9P3/c7-16(8,9)4-1-5(17(10,11)12)3-6(2-4)18(13,14)15/h1-3H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKey
OARRIBWWCWLELO-UHFFFAOYSA-N
Compound name
(3,5-diphosphonophenyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

317.94595 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.95323 168.7
[M+Na]+ 340.93517 174.2
[M-H]- 316.93867 161.6
[M+NH4]+ 335.97977 179.6
[M+K]+ 356.90911 173.6
[M+H-H2O]+ 300.94321 157.5
[M+HCOO]- 362.94415 196.7
[M+CH3COO]- 376.95980 191.4
[M+Na-2H]- 338.92062 171.2
[M]+ 317.94540 168.8
[M]- 317.94650 168.8
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