CID 92134812

2-bromo-1-(chloromethyl)-3-nitrobenzene

Structural Information

Molecular Formula
C7H5BrClNO2
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])Br)CCl
InChI
InChI=1S/C7H5BrClNO2/c8-7-5(4-9)2-1-3-6(7)10(11)12/h1-3H,4H2
InChIKey
VLKYVNQTZDFLKW-UHFFFAOYSA-N
Compound name
2-bromo-1-(chloromethyl)-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.91922 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.92650 142.5
[M+Na]+ 271.90844 155.2
[M-H]- 247.91194 149.1
[M+NH4]+ 266.95304 163.8
[M+K]+ 287.88238 139.2
[M+H-H2O]+ 231.91648 147.9
[M+HCOO]- 293.91742 161.8
[M+CH3COO]- 307.93307 183.3
[M+Na-2H]- 269.89389 151.2
[M]+ 248.91867 162.5
[M]- 248.91977 162.5
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

No patent data available for this compound.