CID 71314787

Ticlopidine-m5

Structural Information

Molecular Formula

C₁₄H₁₃ClNS

SMILES

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

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

InChIKey

RLTCLQFOWWSHJX-UHFFFAOYSA-N

Compound name

5-[(2-chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-5-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 262.04572 Da
Monoisotopic Mass: 3.2
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]+	263.05300	157.1
[M+Na]+	285.03494	166.9
[M-H]-	261.03844	163.8
[M+NH4]+	280.07954	176.7
[M+K]+	301.00888	155.3
[M+H-H2O]+	245.04298	153.5
[M+HCOO]-	307.04392	169.5
[M+CH3COO]-	321.05957	185.9
[M+Na-2H]-	283.02039	161.6
[M]+	262.04517	158.7
[M]-	262.04627	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe