CID 79793

5718-83-2

Structural Information

Molecular Formula

C₅H₅NO₃S₂

SMILES

C1C(=O)N(C(=S)S1)CC(=O)O

InChI

InChI=1S/C5H5NO3S2/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)

InChIKey

JGRMXPSUZIYDRR-UHFFFAOYSA-N

Compound name

2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 11
References: 1180
Patents: 190.97108 Da
Monoisotopic Mass: 0.4
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]+	191.97836	136.8
[M+Na]+	213.96030	145.6
[M-H]-	189.96380	137.9
[M+NH4]+	209.00490	156.8
[M+K]+	229.93424	142.2
[M+H-H2O]+	173.96834	132.1
[M+HCOO]-	235.96928	146.8
[M+CH3COO]-	249.98493	175.6
[M+Na-2H]-	211.94575	134.4
[M]+	190.97053	137.4
[M]-	190.97163	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe