CID 154848950

2445784-28-9

Structural Information

Molecular Formula

C₁₅H₁₆N₂OS

SMILES

CC(=O)N1CCC2=C(C1C3=CC=CC=C3N)C=CS2

InChI

InChI=1S/C15H16N2OS/c1-10(18)17-8-6-14-12(7-9-19-14)15(17)11-4-2-3-5-13(11)16/h2-5,7,9,15H,6,8,16H2,1H3

InChIKey

YNJIJLGHDWUJDT-UHFFFAOYSA-N

Compound name

1-[4-(2-aminophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 272.09833 Da
Monoisotopic Mass: 2.0
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]+	273.105606	161.5
[M+Na]+	295.087548	169.5
[M-H]-	271.091054	167.5
[M+NH4]+	290.132153	179.6
[M+K]+	311.061488	164.4
[M+H-H2O]+	255.095590	154.6
[M+HCOO]-	317.096531	176.8
[M+CH3COO]-	331.112181	173.0
[M+Na-2H]-	293.072996	161.3
[M]+	272.09778142	160.4
[M]-	272.09887858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.