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

140
Patents

218.0487 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.05598 143.2
[M+Na]+ 241.03792 150.3
[M-H]- 217.04142 143.3
[M+NH4]+ 236.08252 158.9
[M+K]+ 257.01186 141.8
[M+H-H2O]+ 201.04596 140.1
[M+HCOO]- 263.04690 157.0
[M+CH3COO]- 277.06255 170.1
[M+Na-2H]- 239.02337 150.1
[M]+ 218.04815 143.2
[M]- 218.04925 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