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

14
Patents

242.00548 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.01276 144.8
[M+Na]+ 264.99470 153.5
[M-H]- 240.99820 150.5
[M+NH4]+ 260.03930 164.9
[M+K]+ 280.96864 142.2
[M+H-H2O]+ 225.00274 143.2
[M+HCOO]- 287.00368 167.9
[M+CH3COO]- 301.01933 191.6
[M+Na-2H]- 262.98015 152.9
[M]+ 242.00493 161.5
[M]- 242.00603 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