CID 5277482

Chembl197173

Structural Information

Molecular Formula
C14H14F2O7P2
SMILES
C1=CC(=CC(=C1)C2=CC(=C(C=C2)F)F)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C14H14F2O7P2/c15-12-5-4-11(7-13(12)16)10-3-1-2-9(6-10)8-14(17,24(18,19)20)25(21,22)23/h1-7,17H,8H2,(H2,18,19,20)(H2,21,22,23)
InChIKey
OWCDAIMLHHDXIK-UHFFFAOYSA-N
Compound name
[2-[3-(3,4-difluorophenyl)phenyl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

394.01828 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.02556 189.1
[M+Na]+ 417.00750 194.8
[M-H]- 393.01100 184.8
[M+NH4]+ 412.05210 197.3
[M+K]+ 432.98144 191.7
[M+H-H2O]+ 377.01554 176.7
[M+HCOO]- 439.01648 210.1
[M+CH3COO]- 453.03213 208.6
[M+Na-2H]- 414.99295 189.5
[M]+ 394.01773 186.2
[M]- 394.01883 186.2
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