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

86
Patents

231.94835 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.955626 143.4
[M+Na]+ 254.937568 155.6
[M-H]- 230.941074 148.2
[M+NH4]+ 249.982173 162.0
[M+K]+ 270.911508 137.2
[M+H-H2O]+ 214.945610 151.5
[M+HCOO]- 276.946551 164.9
[M+CH3COO]- 290.962201 174.9
[M+Na-2H]- 252.923016 153.6
[M]+ 231.94780142 159.8
[M]- 231.94889858 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

literature stripe

Patent stripe

patents stripe