CID 91858

2-(bromomethyl)-1-chloro-3-nitrobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

248.91922 Da
Monoisotopic Mass

3.3
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

literature stripe

Patent stripe

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