CID 3086691

111711-58-1

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₄S

SMILES

CCOC1CCC(=O)N1S(=O)(=O)C2=CC(=CC=C2)Cl

InChI

InChI=1S/C12H14ClNO4S/c1-2-18-12-7-6-11(15)14(12)19(16,17)10-5-3-4-9(13)8-10/h3-5,8,12H,2,6-7H2,1H3

InChIKey

PKBBGPITHJOHPB-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)sulfonyl-5-ethoxypyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 303.0332 Da
Monoisotopic Mass: 1.9
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]+	304.040476	165.4
[M+Na]+	326.022418	175.2
[M-H]-	302.025924	171.6
[M+NH4]+	321.067023	182.6
[M+K]+	341.996358	170.7
[M+H-H2O]+	286.030460	159.9
[M+HCOO]-	348.031401	177.3
[M+CH3COO]-	362.047051	196.4
[M+Na-2H]-	324.007866	165.7
[M]+	303.03265142	170.8
[M]-	303.03374858	170.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.