CID 134227

83427-51-4

Structural Information

Molecular Formula

C₁₄H₁₄ClNOS

SMILES

C1CN(CC2=CC(=O)SC21)CC3=CC=CC=C3Cl

InChI

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

InChIKey

DJZQIXWGIZIETJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 24
Patents: 279.04846 Da
Monoisotopic Mass: 2.4
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	161.7
[M+Na]+	302.03768	170.9
[M-H]-	278.04118	167.9
[M+NH4]+	297.08228	181.0
[M+K]+	318.01162	164.8
[M+H-H2O]+	262.04572	155.6
[M+HCOO]-	324.04666	172.0
[M+CH3COO]-	338.06231	173.5
[M+Na-2H]-	300.02313	161.6
[M]+	279.04791	163.1
[M]-	279.04901	163.1

Literature stripe

literature stripe

Patent stripe

patents stripe