CID 3074694

160807-84-1

Structural Information

Molecular Formula

C₂₇H₂₂Cl₂N₂O

SMILES

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

InChI

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

InChIKey

GDLNHTWXBSKNCF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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

patents stripe