CID 112995

75032-76-7

Structural Information

Molecular Formula

C₅H₇NO₄S₂

SMILES

C(C(=O)O)OC(=S)SCC(=O)N

InChI

InChI=1S/C5H7NO4S2/c6-3(7)2-12-5(11)10-1-4(8)9/h1-2H2,(H2,6,7)(H,8,9)

InChIKey

UWTPJCHLEQJWIJ-UHFFFAOYSA-N

Compound name

2-(2-amino-2-oxoethyl)sulfanylcarbothioyloxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.98164 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]+	209.98892	143.5
[M+Na]+	231.97086	148.5
[M+NH4]+	227.01546	148.8
[M+K]+	247.94480	143.4
[M-H]-	207.97436	140.4
[M+Na-2H]-	229.95631	142.4
[M]+	208.98109	143.6
[M]-	208.98219	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe