CID 5277480

Chembl194213

Structural Information

Molecular Formula
C14H15ClO7P2
SMILES
C1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C14H15ClO7P2/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
RVCVZAQVHMLXKI-UHFFFAOYSA-N
Compound name
[2-[3-(4-chlorophenyl)phenyl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
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

literature stripe

Patent stripe

patents stripe