CID 5277479

Chembl34249

Structural Information

Molecular Formula
C8H10Cl2O7P2
SMILES
C1=CC(=C(C=C1CC(O)(P(=O)(O)O)P(=O)(O)O)Cl)Cl
InChI
InChI=1S/C8H10Cl2O7P2/c9-6-2-1-5(3-7(6)10)4-8(11,18(12,13)14)19(15,16)17/h1-3,11H,4H2,(H2,12,13,14)(H2,15,16,17)
InChIKey
PLCHIKRJFFNZDC-UHFFFAOYSA-N
Compound name
[2-(3,4-dichlorophenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

349.9279 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.93518 165.1
[M+Na]+ 372.91712 173.5
[M-H]- 348.92062 161.4
[M+NH4]+ 367.96172 177.7
[M+K]+ 388.89106 169.0
[M+H-H2O]+ 332.92516 159.2
[M+HCOO]- 394.92610 180.5
[M+CH3COO]- 408.94175 196.0
[M+Na-2H]- 370.90257 168.5
[M]+ 349.92735 168.7
[M]- 349.92845 168.7
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