CID 199176

Isounithiol

Structural Information

Molecular Formula

C₃H₈O₃S₃

SMILES

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

InChI

InChI=1S/C3H8O3S3/c4-9(5,6)3(1-7)2-8/h3,7-8H,1-2H2,(H,4,5,6)

InChIKey

OEIREMSMLSZFFS-UHFFFAOYSA-N

Compound name

1,3-bis(sulfanyl)propane-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 187.96356 Da
Monoisotopic Mass: -0.2
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]+	188.97084	135.9
[M+Na]+	210.95278	142.9
[M-H]-	186.95628	133.9
[M+NH4]+	205.99738	154.3
[M+K]+	226.92672	138.1
[M+H-H2O]+	170.96082	130.8
[M+HCOO]-	232.96176	139.7
[M+CH3COO]-	246.97741	176.1
[M+Na-2H]-	208.93823	136.0
[M]+	187.96301	137.3
[M]-	187.96411	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe