CID 18363045

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

248.91922 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.926496 142.5
[M+Na]+ 271.908438 155.2
[M-H]- 247.911944 149.1
[M+NH4]+ 266.953043 163.8
[M+K]+ 287.882378 139.2
[M+H-H2O]+ 231.916480 147.9
[M+HCOO]- 293.917421 161.8
[M+CH3COO]- 307.933071 183.3
[M+Na-2H]- 269.893886 151.2
[M]+ 248.91867142 162.5
[M]- 248.91976858 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

patents stripe