CID 5277475

Chembl195034

Structural Information

Molecular Formula
C8H11ClO7P2
SMILES
C1=CC(=CC(=C1)Cl)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C8H11ClO7P2/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
JYWTZZZAMLTZOW-UHFFFAOYSA-N
Compound name
[2-(3-chlorophenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

315.96686 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.97414 165.3
[M+Na]+ 338.95608 172.1
[M-H]- 314.95958 160.9
[M+NH4]+ 334.00068 178.1
[M+K]+ 354.93002 168.8
[M+H-H2O]+ 298.96412 157.8
[M+HCOO]- 360.96506 185.3
[M+CH3COO]- 374.98071 190.2
[M+Na-2H]- 336.94153 169.0
[M]+ 315.96631 167.2
[M]- 315.96741 167.2
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