CID 5277495

Chembl436758

Structural Information

Molecular Formula
C14H15ClO7P2
SMILES
C1=CC(=CC=C1CC(O)(P(=O)(O)O)P(=O)(O)O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H15ClO7P2/c15-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-14(16,23(17,18)19)24(20,21)22/h1-8,16H,9H2,(H2,17,18,19)(H2,20,21,22)
InChIKey
FXENJFSMBFNESD-UHFFFAOYSA-N
Compound name
[2-[4-(4-chlorophenyl)phenyl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

391.99817 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.00545 185.0
[M+Na]+ 414.98739 190.9
[M-H]- 390.99089 183.7
[M+NH4]+ 410.03199 194.4
[M+K]+ 430.96133 186.8
[M+H-H2O]+ 374.99543 175.6
[M+HCOO]- 436.99637 204.1
[M+CH3COO]- 451.01202 205.5
[M+Na-2H]- 412.97284 187.4
[M]+ 391.99762 186.5
[M]- 391.99872 186.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.