CID 57339424

Chembl2159512

Structural Information

Molecular Formula

C₁₇H₁₉Cl₂N₃O

SMILES

C1=CC=C(C=C1)NC(=O)NCCCNCC2=CC(=CC(=C2)Cl)Cl

InChI

InChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23)

InChIKey

FFIHIYODYIKHMJ-UHFFFAOYSA-N

Compound name

1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-phenylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 351.0905 Da
Monoisotopic Mass: 3.6
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]+	352.097776	181.8
[M+Na]+	374.079718	187.7
[M-H]-	350.083224	187.1
[M+NH4]+	369.124323	195.3
[M+K]+	390.053658	180.4
[M+H-H2O]+	334.087760	174.7
[M+HCOO]-	396.088701	198.0
[M+CH3COO]-	410.104351	216.8
[M+Na-2H]-	372.065166	185.3
[M]+	351.08995142	184.3
[M]-	351.09104858	184.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.