CID 3074695

160807-85-2

Structural Information

Molecular Formula

C₂₇H₂₂Cl₂N₂O

SMILES

C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)NC(=O)NC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H22Cl2N2O/c28-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19)30-27(32)31-26(20-9-5-2-6-10-20)22-13-17-24(29)18-14-22/h1-18,25-26H,(H2,30,31,32)

InChIKey

LJJHZYAKZRWTNF-UHFFFAOYSA-N

Compound name

1,3-bis[(4-chlorophenyl)-phenylmethyl]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 460.11093 Da
Monoisotopic Mass: 7.0
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]+	461.118206	209.1
[M+Na]+	483.100148	213.3
[M-H]-	459.103654	219.4
[M+NH4]+	478.144753	217.0
[M+K]+	499.074088	204.7
[M+H-H2O]+	443.108190	198.9
[M+HCOO]-	505.109131	221.3
[M+CH3COO]-	519.124781	216.3
[M+Na-2H]-	481.085596	210.0
[M]+	460.11038142	210.2
[M]-	460.11147858	210.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.