CID 84930

15471-17-7

Structural Information

Molecular Formula
C8H12NO3S
SMILES
C1=CC=[N+](C=C1)CCCS(=O)(=O)O
InChI
InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2/p+1
InChIKey
REEBJQTUIJTGAL-UHFFFAOYSA-O
Compound name
3-pyridin-1-ium-1-ylpropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

2268
Patents

202.05379 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.061066 140.2
[M+Na]+ 225.043008 148.3
[M-H]- 201.046514 141.8
[M+NH4]+ 220.087613 157.5
[M+K]+ 241.016948 139.8
[M+H-H2O]+ 185.051050 137.0
[M+HCOO]- 247.051991 156.3
[M+CH3COO]- 261.067641 169.9
[M+Na-2H]- 223.028456 148.3
[M]+ 202.05324142 141.2
[M]- 202.05433858 141.2
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