Metabolite 2-Oxoticlopidine

Name

2-Oxoticlopidine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

23YK0YMF8U

CAS number

Not Available

Weight

Average: 279.785
Monoisotopic: 279.048462472

Chemical Formula

C₁₄H₁₄ClNOS

InChI Key

DJZQIXWGIZIETJ-UHFFFAOYSA-N

InChI

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

IUPAC Name

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

SMILES

ClC1=CC=CC=C1CN1CCC2SC(=O)C=C2C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004i-1940000000-9055d472006b812877b9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-4de82f08136799439244
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1090000000-8ca2ef498f3e73f60ef4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-52129205aead364e2acc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0290000000-a948af5c79429ffd98e7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0910000000-f28f0bdb3eb24d6069a5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9210000000-8934dcfcc0ebb96e61b5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.9650089	predicted	DarkChem Lite v0.1.0
[M-H]-	156.95757	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.2678089	predicted	DarkChem Lite v0.1.0
[M+H]+	159.31557	predicted	DeepCCS 1.0 (2019)
[M+Na]+	164.0626089	predicted	DarkChem Lite v0.1.0
[M+Na]+	165.5219	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties