CID 20346859

4-oxo ticlopidine

Structural Information

Molecular Formula

C₁₄H₁₂ClNOS

SMILES

C1CN(C(=O)C2=C1SC=C2)CC3=CC=CC=C3Cl

InChI

InChI=1S/C14H12ClNOS/c15-12-4-2-1-3-10(12)9-16-7-5-13-11(14(16)17)6-8-18-13/h1-4,6,8H,5,7,9H2

InChIKey

KQQBLQBNIVSMLU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 277.0328 Da
Monoisotopic Mass: 3.3
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]+	278.040076	160.3
[M+Na]+	300.022018	170.6
[M-H]-	276.025524	167.0
[M+NH4]+	295.066623	179.8
[M+K]+	315.995958	164.3
[M+H-H2O]+	260.030060	154.3
[M+HCOO]-	322.031001	172.1
[M+CH3COO]-	336.046651	172.7
[M+Na-2H]-	298.007466	161.2
[M]+	277.03225142	163.2
[M]-	277.03334858	163.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe