CID 13936751

68559-48-8

Structural Information

Molecular Formula

C₁₄H₁₂ClNOS

SMILES

C1CN(CC2=C1SC=C2)C(=O)C3=CC=CC=C3Cl

InChI

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

InChIKey

ARHVQOBKFAPHQP-UHFFFAOYSA-N

Compound name

(2-chlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
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	160.4
[M+Na]+	300.022018	169.6
[M-H]-	276.025524	166.9
[M+NH4]+	295.066623	179.6
[M+K]+	315.995958	163.9
[M+H-H2O]+	260.030060	154.4
[M+HCOO]-	322.031001	171.3
[M+CH3COO]-	336.046651	172.5
[M+Na-2H]-	298.007466	161.0
[M]+	277.03225142	162.3
[M]-	277.03334858	162.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe