CID 98703

23417-39-2

Structural Information

Molecular Formula
C11H15BrN2O
SMILES
CC1=C(C=C(C=C1)NC(=O)NCCBr)C
InChI
InChI=1S/C11H15BrN2O/c1-8-3-4-10(7-9(8)2)14-11(15)13-6-5-12/h3-4,7H,5-6H2,1-2H3,(H2,13,14,15)
InChIKey
QDACXZIAKSCSEG-UHFFFAOYSA-N
Compound name
1-(2-bromoethyl)-3-(3,4-dimethylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.03677 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.044046 153.6
[M+Na]+ 293.025988 163.2
[M-H]- 269.029494 159.6
[M+NH4]+ 288.070593 173.2
[M+K]+ 308.999928 151.4
[M+H-H2O]+ 253.034030 151.9
[M+HCOO]- 315.034971 176.0
[M+CH3COO]- 329.050621 199.5
[M+Na-2H]- 291.011436 159.3
[M]+ 270.03622142 171.6
[M]- 270.03731858 171.6
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.