Metabolite Nor-ketotifen

Name

Nor-ketotifen

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Z24BD2IFB3

CAS number

Not Available

Weight

Average: 295.399
Monoisotopic: 295.103084861

Chemical Formula

C₁₈H₁₇NOS

InChI Key

IYSYPCSSDZBWHN-UHFFFAOYSA-N

InChI

InChI=1S/C18H17NOS/c20-16-11-13-3-1-2-4-14(13)17(12-5-8-19-9-6-12)15-7-10-21-18(15)16/h1-4,7,10,19H,5-6,8-9,11H2

IUPAC Name

2-(piperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

SMILES

O=C1CC2=CC=CC=C2C(C2=C1SC=C2)=C1CCNCC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0i29-1390000000-346c9802ccc53d5dacd6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-96e3439ec61dabb2e61e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-8dc12c9535200bacfaf9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-f4f47c3753f79746ce60
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-b6d70424d714796a6227
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0090000000-579193f0801489f84452
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00or-1190000000-ec50be3a1b1d907ab77f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.9728629	predicted	DarkChem Lite v0.1.0
[M-H]-	159.2266	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.3854629	predicted	DarkChem Lite v0.1.0
[M+H]+	161.6222	predicted	DeepCCS 1.0 (2019)
[M+Na]+	172.5724629	predicted	DarkChem Lite v0.1.0
[M+Na]+	167.67656	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties