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

Name

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

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

XE378JC4E6

CAS number

Not Available

Weight

Average: 251.3
Monoisotopic: 251.072847845

Chemical Formula

C₁₁H₁₃N₃O₂S

InChI Key

JPBXIPJNXUMSSQ-UHFFFAOYSA-N

InChI

InChI=1S/C11H13N3O2S/c15-17(16)10-4-2-1-3-9(10)11(13-17)14-7-5-12-6-8-14/h1-4,12H,5-8H2

IUPAC Name

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

SMILES

O=S1(=O)N=C(N2CCNCC2)C2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-5e6d0e8377013b3a3494
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-b0b6a470c4ac47c1aaff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0490000000-d881ba79909413396c26
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0690000000-ee37d6dbc710116a52ed
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f79-0970000000-06d1e99a6df0944bfe76
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-2910000000-da5e4db5ad93c9f9a520

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.6158405	predicted	DarkChem Lite v0.1.0
[M-H]-	146.62947	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.9000405	predicted	DarkChem Lite v0.1.0
[M+H]+	149.02504	predicted	DeepCCS 1.0 (2019)
[M+Na]+	162.6619405	predicted	DarkChem Lite v0.1.0
[M+Na]+	155.1082	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties