CID 12493036

4-bromo-3,5-dimethylpyridin-1-ium-1-olate

Structural Information

Molecular Formula
C7H8BrNO
SMILES
CC1=C[N+](=CC(=C1Br)C)[O-]
InChI
InChI=1S/C7H8BrNO/c1-5-3-9(10)4-6(2)7(5)8/h3-4H,1-2H3
InChIKey
SNKJRMVWDYSVHC-UHFFFAOYSA-N
Compound name
4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

200.97893 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.98621 133.8
[M+Na]+ 223.96815 147.5
[M-H]- 199.97165 138.7
[M+NH4]+ 219.01275 155.3
[M+K]+ 239.94209 132.6
[M+H-H2O]+ 183.97619 139.0
[M+HCOO]- 245.97713 154.8
[M+CH3COO]- 259.99278 174.8
[M+Na-2H]- 221.95360 143.3
[M]+ 200.97838 151.9
[M]- 200.97948 151.9
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