CID 5074000

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

242.00548 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.01276 144.8
[M+Na]+ 264.99470 154.6
[M-H]- 240.99820 152.3
[M+NH4]+ 260.03930 165.9
[M+K]+ 280.96864 144.6
[M+H-H2O]+ 225.00274 143.3
[M+HCOO]- 287.00368 168.4
[M+CH3COO]- 301.01933 195.9
[M+Na-2H]- 262.98015 151.5
[M]+ 242.00493 163.0
[M]- 242.00603 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.