CID 3019182

83306-17-6

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₄S

SMILES

C1CC(=O)N(C1=O)OC(=O)CCSC2=CC=CC=N2

InChI

InChI=1S/C12H12N2O4S/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-9-3-1-2-7-13-9/h1-3,7H,4-6,8H2

InChIKey

QMXCRMQIVATQMR-UHFFFAOYSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 3-pyridin-2-ylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2137
Patents: 280.0518 Da
Monoisotopic Mass: 0.6
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]+	281.059076	161.3
[M+Na]+	303.041018	169.1
[M-H]-	279.044524	165.6
[M+NH4]+	298.085623	176.7
[M+K]+	319.014958	166.2
[M+H-H2O]+	263.049060	153.6
[M+HCOO]-	325.050001	177.1
[M+CH3COO]-	339.065651	193.9
[M+Na-2H]-	301.026466	160.6
[M]+	280.05125142	164.8
[M]-	280.05234858	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe