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
2
Annotation Hits

1
References

74
Patents

174.02249 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.029766 130.3
[M+Na]+ 197.011708 140.2
[M-H]- 173.015214 132.6
[M+NH4]+ 192.056313 149.0
[M+K]+ 212.985648 132.1
[M+H-H2O]+ 157.019750 127.7
[M+HCOO]- 219.020691 147.0
[M+CH3COO]- 233.036341 164.9
[M+Na-2H]- 194.997156 138.8
[M]+ 174.02194142 131.0
[M]- 174.02303858 131.0
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