CID 5276565

Chembl191613

Structural Information

Molecular Formula
C7H9Cl2NO6P2
SMILES
C1=CC(=C(C=C1Cl)Cl)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C7H9Cl2NO6P2/c8-4-1-2-6(5(9)3-4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)
InChIKey
KASHBTOPZJTDFP-UHFFFAOYSA-N
Compound name
[(2,4-dichloroanilino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

334.92822 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.93550 160.1
[M+Na]+ 357.91744 168.0
[M-H]- 333.92094 157.4
[M+NH4]+ 352.96204 173.6
[M+K]+ 373.89138 163.8
[M+H-H2O]+ 317.92548 153.6
[M+HCOO]- 379.92642 178.7
[M+CH3COO]- 393.94207 198.4
[M+Na-2H]- 355.90289 161.5
[M]+ 334.92767 163.1
[M]- 334.92877 163.1
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.