CID 90343

1-(2-sulphonatoethyl)pyridinium

Structural Information

Molecular Formula
C7H10NO3S
SMILES
C1=CC=[N+](C=C1)CCS(=O)(=O)O
InChI
InChI=1S/C7H9NO3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2/p+1
InChIKey
WXNLLEDALLWEDJ-UHFFFAOYSA-O
Compound name
2-pyridin-1-ium-1-ylethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

188.03815 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.045426 135.6
[M+Na]+ 211.027368 144.2
[M-H]- 187.030874 137.4
[M+NH4]+ 206.071973 153.5
[M+K]+ 227.001308 135.9
[M+H-H2O]+ 171.035410 132.6
[M+HCOO]- 233.036351 152.1
[M+CH3COO]- 247.052001 166.9
[M+Na-2H]- 209.012816 144.3
[M]+ 188.03760142 136.3
[M]- 188.03869858 136.3
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