CID 12570096

5-(2-chlorobenzyl)thieno(3,2-c)pyridinium

Structural Information

Molecular Formula

C₁₄H₁₁ClNS

SMILES

C1=CC=C(C(=C1)C[N+]2=CC3=C(C=C2)SC=C3)Cl

InChI

InChI=1S/C14H11ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-8,10H,9H2/q+1

InChIKey

OQXLLGWEACZMFD-UHFFFAOYSA-N

Compound name

5-[(2-chlorophenyl)methyl]thieno[3,2-c]pyridin-5-ium

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1
Patents: 260.03006 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.037336	155.4
[M+Na]+	283.019278	167.4
[M-H]-	259.022784	163.0
[M+NH4]+	278.063883	175.3
[M+K]+	298.993218	155.3
[M+H-H2O]+	243.027320	151.9
[M+HCOO]-	305.028261	170.7
[M+CH3COO]-	319.043911	185.5
[M+Na-2H]-	281.004726	161.8
[M]+	260.02951142	159.9
[M]-	260.03060858	159.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.