CID 18870

3-(4-bromophenyl)-1,1-dimethylurea

Structural Information

Molecular Formula
C9H11BrN2O
SMILES
CN(C)C(=O)NC1=CC=C(C=C1)Br
InChI
InChI=1S/C9H11BrN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
InChIKey
GSNZNZUNAJCHDO-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-1,1-dimethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3074
Patents

242.00548 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.012756 144.8
[M+Na]+ 264.994698 154.6
[M-H]- 240.998204 152.3
[M+NH4]+ 260.039303 165.9
[M+K]+ 280.968638 144.6
[M+H-H2O]+ 225.002740 143.3
[M+HCOO]- 287.003681 168.4
[M+CH3COO]- 301.019331 195.9
[M+Na-2H]- 262.980146 151.5
[M]+ 242.00493142 163.0
[M]- 242.00602858 163.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe