CID 96724

2-pyridineethanesulfonic acid

Structural Information

Molecular Formula
C7H9NO3S
SMILES
C1=CC=NC(=C1)CCS(=O)(=O)O
InChI
InChI=1S/C7H9NO3S/c9-12(10,11)6-4-7-3-1-2-5-8-7/h1-3,5H,4,6H2,(H,9,10,11)
InChIKey
VRBVUAYEXFCDPE-UHFFFAOYSA-N
Compound name
2-pyridin-2-ylethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

441
Patents

187.03032 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.03760 136.3
[M+Na]+ 210.01954 145.1
[M-H]- 186.02304 137.7
[M+NH4]+ 205.06414 154.5
[M+K]+ 225.99348 142.2
[M+H-H2O]+ 170.02758 130.5
[M+HCOO]- 232.02852 153.0
[M+CH3COO]- 246.04417 173.9
[M+Na-2H]- 208.00499 142.3
[M]+ 187.02977 138.6
[M]- 187.03087 138.6
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