CID 3056964

73927-01-2

Structural Information

Molecular Formula

SMILES

CC(=O)SC1CC(=O)N(C1=O)C

InChI

InChI=1S/C7H9NO3S/c1-4(9)12-5-3-6(10)8(2)7(5)11/h5H,3H2,1-2H3

InChIKey

RMYKCFYDSCXUPJ-UHFFFAOYSA-N

Compound name

S-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 187.03032 Da
Monoisotopic Mass: -0.3
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]+	188.037596	137.2
[M+Na]+	210.019538	146.7
[M-H]-	186.023044	140.2
[M+NH4]+	205.064143	158.4
[M+K]+	225.993478	145.2
[M+H-H2O]+	170.027580	132.2
[M+HCOO]-	232.028521	153.8
[M+CH3COO]-	246.044171	179.7
[M+Na-2H]-	208.004986	135.8
[M]+	187.02977142	139.7
[M]-	187.03086858	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe