CID 4650421

1-(3-bromophenyl)-3-methylurea

Structural Information

Molecular Formula

C₈H₉BrN₂O

SMILES

CNC(=O)NC1=CC(=CC=C1)Br

InChI

InChI=1S/C8H9BrN2O/c1-10-8(12)11-7-4-2-3-6(9)5-7/h2-5H,1H3,(H2,10,11,12)

InChIKey

WSWUINCWBBKAGN-UHFFFAOYSA-N

Compound name

1-(3-bromophenyl)-3-methylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 227.98982 Da
Monoisotopic Mass: 2.2
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]+	228.99710	140.7
[M+Na]+	250.97904	142.7
[M+NH4]+	246.02364	145.3
[M+K]+	266.95298	143.0
[M-H]-	226.98254	142.0
[M+Na-2H]-	248.96449	144.5
[M]+	227.98927	140.0
[M]-	227.99037	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe