CID 5277474

Chembl198126

Structural Information

Molecular Formula
C8H11FO7P2
SMILES
C1=CC(=CC(=C1)F)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C8H11FO7P2/c9-7-3-1-2-6(4-7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5H2,(H2,11,12,13)(H2,14,15,16)
InChIKey
DAXSTAWBKHOBMV-UHFFFAOYSA-N
Compound name
[2-(3-fluorophenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

299.9964 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.00368 167.0
[M+Na]+ 322.98562 172.7
[M-H]- 298.98912 160.5
[M+NH4]+ 318.03022 179.1
[M+K]+ 338.95956 170.8
[M+H-H2O]+ 282.99366 157.1
[M+HCOO]- 344.99460 189.9
[M+CH3COO]- 359.01025 189.1
[M+Na-2H]- 320.97107 169.7
[M]+ 299.99585 165.4
[M]- 299.99695 165.4
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

No patent data available for this compound.