CID 3078171

120257-91-2

Structural Information

Molecular Formula

C₁₂H₁₅NO₃S₂

SMILES

CCSC1CCC(=O)N1S(=O)(=O)C2=CC=CC=C2

InChI

InChI=1S/C12H15NO3S2/c1-2-17-12-9-8-11(14)13(12)18(15,16)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3

InChIKey

WVGGNULLTIRBIL-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-5-ethylsulfanylpyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 285.04935 Da
Monoisotopic Mass: 2.1
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]+	286.05663	163.9
[M+Na]+	308.03857	172.5
[M-H]-	284.04207	169.2
[M+NH4]+	303.08317	181.0
[M+K]+	324.01251	167.8
[M+H-H2O]+	268.04661	157.9
[M+HCOO]-	330.04755	174.8
[M+CH3COO]-	344.06320	194.0
[M+Na-2H]-	306.02402	163.1
[M]+	285.04880	166.6
[M]-	285.04990	166.6

Literature stripe

literature stripe

Patent stripe

patents stripe