Metabolite Ziprasidone Sulfoxide

Name

Ziprasidone Sulfoxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

5VV7CA4473

CAS number

Not Available

Weight

Average: 428.94
Monoisotopic: 428.1073748

Chemical Formula

C₂₁H₂₁ClN₄O₂S

InChI Key

XYYQWGUKBVTGJQ-UHFFFAOYSA-N

InChI

InChI=1S/C21H21ClN4O2S/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)29(28)24-21/h1-4,11,13H,5-10,12H2,(H,23,27)

IUPAC Name

3-{4-[2-(6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl}-1lambda4,2-benzothiazol-1-one

SMILES

ClC1=C(CCN2CCN(CC2)C2=NS(=O)C3=CC=CC=C23)C=C2CC(=O)NC2=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-448192558d15cb529a1d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0101900000-49659ec1eb1a21c6a07e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0005900000-b692a4182143e825ef78
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-6007900000-66b0b73ec2eb0e91de22
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-0954200000-358ee7153f6bcfe489ed
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-7897100000-dd29a7f30793dd64f104

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	189.5681	predicted	DeepCCS 1.0 (2019)
[M+H]+	191.9261	predicted	DeepCCS 1.0 (2019)
[M+Na]+	198.33237	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties