Metabolite Thienodihydropyridinium

Name

Thienodihydropyridinium

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

7NM3ZWM7W3

CAS number

Not Available

Weight

Average: 262.778
Monoisotopic: 262.045722818

Chemical Formula

C₁₄H₁₃ClNS

InChI Key

RLTCLQFOWWSHJX-UHFFFAOYSA-N

InChI

InChI=1S/C14H13ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8,10H,5,7,9H2/q+1

IUPAC Name

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

SMILES

ClC1=CC=CC=C1CN1CCC2=[S+]C=CC2=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0adi-3940000000-b10cb2e76fa49121e6c9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.8284893	predicted	DarkChem Lite v0.1.0
[M-H]-	156.97899	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.7240893	predicted	DarkChem Lite v0.1.0
[M+H]+	159.37456	predicted	DeepCCS 1.0 (2019)
[M+Na]+	160.5206893	predicted	DarkChem Lite v0.1.0
[M+Na]+	165.38249	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties