Metabolite 2-Chloroticlopidine

Name

2-Chloroticlopidine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 298.231
Monoisotopic: 297.014575525

Chemical Formula

C₁₄H₁₃Cl₂NS

InChI Key

INYHLAYOOFHUNE-UHFFFAOYSA-N

InChI

InChI=1S/C14H13Cl2NS/c15-12-4-2-1-3-10(12)8-17-6-5-13-11(9-17)7-14(16)18-13/h1-4,7H,5-6,8-9H2

IUPAC Name

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

SMILES

ClC1=CC2=C(CCN(CC3=CC=CC=C3Cl)C2)S1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004i-0930000000-f0a877636aeb9f253127
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-cf2e20deded824b6e973
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001j-9070000000-a4370d4b9818e546a69f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-3fc48e74568c279bc437
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001j-9150000000-1a19ef123534263d5ce7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-3940000000-8a6c46a00d446f16d669
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9210000000-bcde88dff41cb24182fa

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.2050026	predicted	DarkChem Lite v0.1.0
[M-H]-	159.84941	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.0141026	predicted	DarkChem Lite v0.1.0
[M+H]+	162.20741	predicted	DeepCCS 1.0 (2019)
[M+Na]+	157.4715026	predicted	DarkChem Lite v0.1.0
[M+Na]+	168.57951	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties