Metabolite 3-(piperazine-1-yl)-1,2-benzisothiazole sulfone lactam

Name

3-(piperazine-1-yl)-1,2-benzisothiazole sulfone lactam

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

S7AR22YC9N

CAS number

Not Available

Weight

Average: 265.29
Monoisotopic: 265.0521124

Chemical Formula

C₁₁H₁₁N₃O₃S

InChI Key

JGQLSCMWEYWRPG-UHFFFAOYSA-N

InChI

InChI=1S/C11H11N3O3S/c15-10-7-14(6-5-12-10)11-8-3-1-2-4-9(8)18(16,17)13-11/h1-4H,5-7H2,(H,12,15)

IUPAC Name

3-(3-oxopiperazin-1-yl)-1lambda6,2-benzothiazole-1,1-dione

SMILES

O=C1CN(CCN1)C1=NS(=O)(=O)C2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-a61b20c8237836802dd8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-61442a219dc35a7f648b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-8bbefa8501002da15ca3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0290000000-6a67f6901e6fa9ba41fd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pbd-1940000000-73fb8e8892f54078978d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-2900000000-46ca1c8567c2500176dc

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	152.77988	predicted	DeepCCS 1.0 (2019)
[M+H]+	155.13786	predicted	DeepCCS 1.0 (2019)
[M+Na]+	161.23102	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties