CID 107193

3918-73-8

Structural Information

Molecular Formula
C8H12NO4S
SMILES
C1=CC=[N+](C=C1)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C8H11NO4S/c10-8(7-14(11,12)13)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2/p+1
InChIKey
RJPRZHQPROLZRW-UHFFFAOYSA-O
Compound name
2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

181
Patents

218.0487 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.055976 143.2
[M+Na]+ 241.037918 150.3
[M-H]- 217.041424 143.3
[M+NH4]+ 236.082523 158.9
[M+K]+ 257.011858 141.8
[M+H-H2O]+ 201.045960 140.1
[M+HCOO]- 263.046901 157.0
[M+CH3COO]- 277.062551 170.1
[M+Na-2H]- 239.023366 150.1
[M]+ 218.04815142 143.2
[M]- 218.04924858 143.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe