CID 5277486

Chembl194801

Structural Information

Molecular Formula
C14H15FO7P2
SMILES
C1=CC(=CC(=C1)C2=CC=C(C=C2)F)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C14H15FO7P2/c15-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-14(16,23(17,18)19)24(20,21)22/h1-8,16H,9H2,(H2,17,18,19)(H2,20,21,22)
InChIKey
KDXGHHCIJCCJKD-UHFFFAOYSA-N
Compound name
[2-[3-(4-fluorophenyl)phenyl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

376.0277 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.03498 186.6
[M+Na]+ 399.01692 191.3
[M-H]- 375.02042 183.2
[M+NH4]+ 394.06152 195.2
[M+K]+ 414.99086 188.5
[M+H-H2O]+ 359.02496 174.9
[M+HCOO]- 421.02590 208.6
[M+CH3COO]- 435.04155 204.5
[M+Na-2H]- 397.00237 188.0
[M]+ 376.02715 184.4
[M]- 376.02825 184.4
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