CID 3074697

N,n'-bis((3-bromophenyl)phenylmethyl)urea

Structural Information

Molecular Formula

C₂₇H₂₂Br₂N₂O

SMILES

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

InChI

InChI=1S/C27H22Br2N2O/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

FRFGCJSRQWMGRY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 548.0099 Da
Monoisotopic Mass: 7.1
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]+	549.017176	208.9
[M+Na]+	570.999118	212.1
[M-H]-	547.002624	220.2
[M+NH4]+	566.043723	217.3
[M+K]+	586.973058	196.7
[M+H-H2O]+	531.007160	212.9
[M+HCOO]-	593.008101	222.1
[M+CH3COO]-	607.023751	216.6
[M+Na-2H]-	568.984566	210.3
[M]+	548.00935142	238.8
[M]-	548.01044858	238.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.