Metabolite Ticlopidine S-oxide

Name

Ticlopidine S-oxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 279.785
Monoisotopic: 279.048462472

Chemical Formula

C₁₄H₁₄ClNOS

InChI Key

SSVDYGNPKZJQKO-UHFFFAOYSA-N

InChI

InChI=1S/C14H14ClNOS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-18(14)17/h1-4,6,8H,5,7,9-10H2

IUPAC Name

5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-1lambda4-thieno[3,2-c]pyridin-1-one

SMILES

ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004i-2930000000-27e42aed5a892832417e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-bdb8635640fbebcc168b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-5090000000-f5a35d9a88ed5fe000bf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0190000000-c2da282a71163364c58d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9040000000-24e7cbbc37ae0427ac11
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9010000000-1c06c888db260cdf787f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004l-3940000000-631f1b48f6ca55857df7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.5038089	predicted	DarkChem Lite v0.1.0
[M-H]-	151.44485	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.1243089	predicted	DarkChem Lite v0.1.0
[M+H]+	153.84042	predicted	DeepCCS 1.0 (2019)
[M+Na]+	162.2863089	predicted	DarkChem Lite v0.1.0
[M+Na]+	159.81487	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties