CID 89080

1-methyl-3-sulphonatopyridinium

Structural Information

Molecular Formula
C6H8NO3S
SMILES
C[N+]1=CC=CC(=C1)S(=O)(=O)O
InChI
InChI=1S/C6H7NO3S/c1-7-4-2-3-6(5-7)11(8,9)10/h2-5H,1H3/p+1
InChIKey
AVYIOHJNFRTXIT-UHFFFAOYSA-O
Compound name
1-methylpyridin-1-ium-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

79
Patents

174.02249 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.02977 129.5
[M+Na]+ 197.01171 143.5
[M+NH4]+ 192.05631 138.0
[M+K]+ 212.98565 138.0
[M-H]- 173.01521 131.0
[M+Na-2H]- 194.99716 136.2
[M]+ 174.02194 132.7
[M]- 174.02304 132.7
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

patents stripe