CID 13443186

5-bromo-2-methyl-1,3-dinitrobenzene

Structural Information

Molecular Formula
C7H5BrN2O4
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])Br)[N+](=O)[O-]
InChI
InChI=1S/C7H5BrN2O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,1H3
InChIKey
UOGCLPDKGPPDHM-UHFFFAOYSA-N
Compound name
5-bromo-2-methyl-1,3-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

259.94327 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.95055 154.2
[M+Na]+ 282.93249 158.4
[M+NH4]+ 277.97709 158.2
[M+K]+ 298.90643 163.0
[M-H]- 258.93599 156.5
[M+Na-2H]- 280.91794 156.0
[M]+ 259.94272 154.1
[M]- 259.94382 154.1
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

patents stripe