CID 3084778

1-bromo-5-chloro-2-methyl-4-nitrobenzene

Structural Information

Molecular Formula
C7H5BrClNO2
SMILES
CC1=CC(=C(C=C1Br)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H5BrClNO2/c1-4-2-7(10(11)12)6(9)3-5(4)8/h2-3H,1H3
InChIKey
RTIUAGUGNIQCLV-UHFFFAOYSA-N
Compound name
1-bromo-5-chloro-2-methyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

248.91922 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.926496 141.7
[M+Na]+ 271.908438 155.2
[M-H]- 247.911944 148.6
[M+NH4]+ 266.953043 163.3
[M+K]+ 287.882378 139.3
[M+H-H2O]+ 231.916480 147.3
[M+HCOO]- 293.917421 161.0
[M+CH3COO]- 307.933071 184.4
[M+Na-2H]- 269.893886 149.8
[M]+ 248.91867142 162.0
[M]- 248.91976858 162.0
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