CID 548521

1678-49-5

Structural Information

Molecular Formula
C5H3BrN2O3
SMILES
C1=C[N+](=CC(=C1[N+](=O)[O-])Br)[O-]
InChI
InChI=1S/C5H3BrN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H
InChIKey
YZQMKADIENBVLH-UHFFFAOYSA-N
Compound name
3-bromo-4-nitro-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

183
Patents

217.9327 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.93998 139.2
[M+Na]+ 240.92192 150.9
[M-H]- 216.92542 143.8
[M+NH4]+ 235.96652 158.1
[M+K]+ 256.89586 132.9
[M+H-H2O]+ 200.92996 147.4
[M+HCOO]- 262.93090 161.0
[M+CH3COO]- 276.94655 171.1
[M+Na-2H]- 238.90737 150.4
[M]+ 217.93215 155.0
[M]- 217.93325 155.0
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