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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.997096 140.1
[M+Na]+ 250.979038 150.1
[M-H]- 226.982544 146.3
[M+NH4]+ 246.023643 161.0
[M+K]+ 266.952978 139.0
[M+H-H2O]+ 210.987080 138.9
[M+HCOO]- 272.988021 163.5
[M+CH3COO]- 287.003671 189.9
[M+Na-2H]- 248.964486 148.1
[M]+ 227.98927142 156.8
[M]- 227.99036858 156.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe