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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe