CID 428573

Eprodisate

Structural Information

Molecular Formula

C₃H₈O₆S₂

SMILES

C(CS(=O)(=O)O)CS(=O)(=O)O

InChI

InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)

InChIKey

MGNVWUDMMXZUDI-UHFFFAOYSA-N

Compound name

propane-1,3-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 28
References: 4027
Patents: 203.97623 Da
Monoisotopic Mass: -1.6
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]+	204.98351	138.6
[M+Na]+	226.96545	146.2
[M-H]-	202.96895	136.0
[M+NH4]+	222.01005	156.0
[M+K]+	242.93939	142.8
[M+H-H2O]+	186.97349	134.2
[M+HCOO]-	248.97443	147.9
[M+CH3COO]-	262.99008	171.6
[M+Na-2H]-	224.95090	142.5
[M]+	203.97568	142.0
[M]-	203.97678	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe