CID 96556

1-(2-bromoethyl)-3-phenylurea

Structural Information

Molecular Formula
C9H11BrN2O
SMILES
C1=CC=C(C=C1)NC(=O)NCCBr
InChI
InChI=1S/C9H11BrN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12,13)
InChIKey
JXTNSWBSWXAYBC-UHFFFAOYSA-N
Compound name
1-(2-bromoethyl)-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

242.00548 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.012756 144.8
[M+Na]+ 264.994698 153.5
[M-H]- 240.998204 150.5
[M+NH4]+ 260.039303 164.9
[M+K]+ 280.968638 142.2
[M+H-H2O]+ 225.002740 143.2
[M+HCOO]- 287.003681 167.9
[M+CH3COO]- 301.019331 191.6
[M+Na-2H]- 262.980146 152.9
[M]+ 242.00493142 161.5
[M]- 242.00602858 161.5
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