CID 46738294

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

Structural Information

Molecular Formula
C7H5BrClNO2
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])Br)Cl
InChI
InChI=1S/C7H5BrClNO2/c1-4-2-6(9)5(8)3-7(4)10(11)12/h2-3H,1H3
InChIKey
AYBMAXWOTGLSBQ-UHFFFAOYSA-N
Compound name
1-bromo-2-chloro-4-methyl-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

248.91922 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.92650 141.7
[M+Na]+ 271.90844 155.2
[M-H]- 247.91194 148.6
[M+NH4]+ 266.95304 163.3
[M+K]+ 287.88238 139.3
[M+H-H2O]+ 231.91648 147.3
[M+HCOO]- 293.91742 161.0
[M+CH3COO]- 307.93307 184.4
[M+Na-2H]- 269.89389 149.8
[M]+ 248.91867 162.0
[M]- 248.91977 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