CID 3086730

111711-98-9

Structural Information

Molecular Formula

C₁₂H₁₃NO₅S

SMILES

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

InChI

InChI=1S/C12H13NO5S/c1-9(14)18-12-8-7-11(15)13(12)19(16,17)10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3

InChIKey

WAGXHCZUAWDIGP-UHFFFAOYSA-N

Compound name

[1-(benzenesulfonyl)-5-oxopyrrolidin-2-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 283.05145 Da
Monoisotopic Mass: 1.0
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]+	284.058726	161.2
[M+Na]+	306.040668	169.2
[M-H]-	282.044174	167.1
[M+NH4]+	301.085273	177.7
[M+K]+	322.014608	167.0
[M+H-H2O]+	266.048710	154.9
[M+HCOO]-	328.049651	177.0
[M+CH3COO]-	342.065301	193.0
[M+Na-2H]-	304.026116	161.8
[M]+	283.05090142	164.4
[M]-	283.05199858	164.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe