Metabolite Ticlopidine lactam analog (M8)

Name

Ticlopidine lactam analog (M8)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

GG3DOK0S6I

CAS number

Not Available

Weight

Average: 277.769
Monoisotopic: 277.032812408

Chemical Formula

C₁₄H₁₂ClNOS

InChI Key

KQQBLQBNIVSMLU-UHFFFAOYSA-N

InChI

InChI=1S/C14H12ClNOS/c15-12-4-2-1-3-10(12)9-16-7-5-13-11(14(16)17)6-8-18-13/h1-4,6,8H,5,7,9H2

IUPAC Name

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

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004i-3920000000-95ec1ccdf3ce8806a949
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-ef79b42e3ab7aea5c786
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-2090000000-1a95a7e56f31548b1e5b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0190000000-2063992caa7ed5d9d734
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-8190000000-51fb4dcf87906fed7a4f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-8edace491997585d25b7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-1910000000-d6a58e367ced04185e21

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	152.52893	predicted	DeepCCS 1.0 (2019)
[M+H]+	154.88693	predicted	DeepCCS 1.0 (2019)
[M+Na]+	160.98009	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties