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]+ 228.99710 140.1
[M+Na]+ 250.97904 150.1
[M-H]- 226.98254 146.3
[M+NH4]+ 246.02364 161.0
[M+K]+ 266.95298 139.0
[M+H-H2O]+ 210.98708 138.9
[M+HCOO]- 272.98802 163.5
[M+CH3COO]- 287.00367 189.9
[M+Na-2H]- 248.96449 148.1
[M]+ 227.98927 156.8
[M]- 227.99037 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