Metabolite Zotepine -oxide

Name

Zotepine -oxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 347.86
Monoisotopic: 347.0746777

Chemical Formula

C₁₈H₁₈ClNO₂S

InChI Key

GPQLECKPRFIPAC-UHFFFAOYSA-N

InChI

InChI=1S/C18H18ClNO2S/c1-20(2)9-10-22-16-11-13-5-3-4-6-17(13)23(21)18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3

IUPAC Name

6-chloro-9-[2-(dimethylamino)ethoxy]-2lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

SMILES

[H]C1=C([H])C2=C(C([H])=C1[H])S(=O)C1=C(C([H])=C(Cl)C([H])=C1[H])C(OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])=C2[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006t-0059000000-dbf4e7ffe0c1fe2b4851
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9000000000-a552082f55f43128cbd5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dj-0090000000-aea8f32d142090b501a9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9004000000-c12172117c8161913c38
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9010000000-dec7566a635791e3f470
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0790000000-cfe9af4340a765715d4f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.07236	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.96776	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.12505	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties