CID 616096

2-bromo-5-methyl-4-nitropyridine 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

97
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 149.5
[M+Na]+ 254.93757 155.0
[M+NH4]+ 249.98217 154.0
[M+K]+ 270.91151 158.9
[M-H]- 230.94107 151.4
[M+Na-2H]- 252.92302 151.7
[M]+ 231.94780 149.7
[M]- 231.94890 149.7
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

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