CID 3066887

Brn 4197012

Structural Information

Molecular Formula

C₁₃H₁₇NO₄S

SMILES

CC(C)OC1CCC(=O)N1S(=O)(=O)C2=CC=CC=C2

InChI

InChI=1S/C13H17NO4S/c1-10(2)18-13-9-8-12(15)14(13)19(16,17)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3

InChIKey

YSKOLPUHQVYYNJ-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-5-propan-2-yloxypyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 283.08783 Da
Monoisotopic Mass: 1.7
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]+	284.09511	163.2
[M+Na]+	306.07705	170.7
[M-H]-	282.08055	168.9
[M+NH4]+	301.12165	180.0
[M+K]+	322.05099	168.2
[M+H-H2O]+	266.08509	156.8
[M+HCOO]-	328.08603	178.4
[M+CH3COO]-	342.10168	195.3
[M+Na-2H]-	304.06250	163.1
[M]+	283.08728	166.2
[M]-	283.08838	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe