CID 71752573

Ticlopidine n-oxide

Structural Information

Molecular Formula

C₁₄H₁₄ClNOS

SMILES

C1C[N+](CC2=C1SC=C2)(CC3=CC=CC=C3Cl)[O-]

InChI

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

InChIKey

YEICEJCPALKCAT-UHFFFAOYSA-N

Compound name

5-[(2-chlorophenyl)methyl]-5-oxido-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 279.04846 Da
Monoisotopic Mass: 3.1
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]+	280.05574	159.4
[M+Na]+	302.03768	167.7
[M-H]-	278.04118	164.0
[M+NH4]+	297.08228	179.3
[M+K]+	318.01162	156.9
[M+H-H2O]+	262.04572	158.2
[M+HCOO]-	324.04666	169.7
[M+CH3COO]-	338.06231	184.8
[M+Na-2H]-	300.02313	163.4
[M]+	279.04791	158.0
[M]-	279.04901	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe