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: 131
Patents: 218.0487 Da
Monoisotopic Mass: -0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.05598	140.7
[M+Na]+	241.03792	152.5
[M+NH4]+	236.08252	147.8
[M+K]+	257.01186	148.1
[M-H]-	217.04142	140.8
[M+Na-2H]-	239.02337	145.9
[M]+	218.04815	143.0
[M]-	218.04925	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe