CID 89766

22604-06-4

Structural Information

Molecular Formula

C₅H₅NO₃S₂

SMILES

C1C(=O)N=C(S1)SCC(=O)O

InChI

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

InChIKey

IRDFJVKFKOGADM-UHFFFAOYSA-N

Compound name

2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 190.97108 Da
Monoisotopic Mass: 0.9
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	139.1
[M+Na]+	213.96030	147.3
[M+NH4]+	209.00490	146.4
[M+K]+	229.93424	141.5
[M-H]-	189.96380	138.3
[M+Na-2H]-	211.94575	140.5
[M]+	190.97053	140.6
[M]-	190.97163	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.