Metabolite Dehydrogenated ticlopidine

Name

Dehydrogenated ticlopidine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 261.77
Monoisotopic: 261.037897786

Chemical Formula

C₁₄H₁₂ClNS

InChI Key

BNJVHGHQYHAEDJ-UHFFFAOYSA-N

InChI

InChI=1S/C14H12ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-8H,9-10H2

IUPAC Name

5-[(2-chlorophenyl)methyl]-4H,5H-thieno[3,2-c]pyridine

SMILES

ClC1=CC=CC=C1CN1CC2=C(SC=C2)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-056r-2920000000-ac05b823b6d8b3f68527
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-4ab1aacb9e0e12ced41d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0190000000-cd5aba6f2ec921250566
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0190000000-d78177ab4ff08b5afd20
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0390000000-3c5019083f0e3d064be2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9710000000-1baa0134e61a8d81172b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0950000000-e3a7e640af1176a459f3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	156.7963773	predicted	DarkChem Lite v0.1.0
[M-H]-	152.19463	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.1861773	predicted	DarkChem Lite v0.1.0
[M+H]+	154.55263	predicted	DeepCCS 1.0 (2019)
[M+Na]+	157.7415773	predicted	DarkChem Lite v0.1.0
[M+Na]+	160.64578	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties