Metabolite 3-(piperazine-1-yl)-1,2-benzisothiazole sulfoxide

Name

3-(piperazine-1-yl)-1,2-benzisothiazole sulfoxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

S2229N6UPJ

CAS number

Not Available

Weight

Average: 235.31
Monoisotopic: 235.077933225

Chemical Formula

C₁₁H₁₃N₃OS

InChI Key

MOBIZCKXBZKGFC-UHFFFAOYSA-N

InChI

InChI=1S/C11H13N3OS/c15-16-10-4-2-1-3-9(10)11(13-16)14-7-5-12-6-8-14/h1-4,12H,5-8H2

IUPAC Name

3-(piperazin-1-yl)-1lambda4,2-benzothiazol-1-one

SMILES

O=S1N=C(N2CCNCC2)C2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-1ded8ac6de656752ff66
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001r-0690000000-1c8a3c412a6ba5e58544
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0690000000-3a3090182cb668ee4682
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0910000000-5f7920add63bfda226f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fdo-0900000000-019a762dcfb4ad785193
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-6950000000-e27b9e667d3d6b7492b7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	152.3597579	predicted	DarkChem Lite v0.1.0
[M-H]-	141.87468	predicted	DeepCCS 1.0 (2019)
[M+H]+	152.9022579	predicted	DarkChem Lite v0.1.0
[M+H]+	144.27135	predicted	DeepCCS 1.0 (2019)
[M+Na]+	152.7001579	predicted	DarkChem Lite v0.1.0
[M+Na]+	152.49059	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties