CID 616096

Pyridine, 2-bromo-5-methyl-4-nitro-, 1-oxide

Structural Information

Molecular Formula
C6H5BrN2O3
SMILES
CC1=C[N+](=C(C=C1[N+](=O)[O-])Br)[O-]
InChI
InChI=1S/C6H5BrN2O3/c1-4-3-8(10)6(7)2-5(4)9(11)12/h2-3H,1H3
InChIKey
LUUOUEOEHQBXSX-UHFFFAOYSA-N
Compound name
2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

231.94835 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.95563 143.4
[M+Na]+ 254.93757 155.6
[M-H]- 230.94107 148.2
[M+NH4]+ 249.98217 162.0
[M+K]+ 270.91151 137.2
[M+H-H2O]+ 214.94561 151.5
[M+HCOO]- 276.94655 164.9
[M+CH3COO]- 290.96220 174.9
[M+Na-2H]- 252.92302 153.6
[M]+ 231.94780 159.8
[M]- 231.94890 159.8
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

No patent data available for this compound.