CID 3046072

1-propanone, 1-benzo(b)thien-2-yl-3-(1-piperidinyl)-, ethanedioate

Structural Information

Molecular Formula

C₁₆H₁₉NOS

SMILES

C1CCN(CC1)CCC(=O)C2=CC3=CC=CC=C3S2

InChI

InChI=1S/C16H19NOS/c18-14(8-11-17-9-4-1-5-10-17)16-12-13-6-2-3-7-15(13)19-16/h2-3,6-7,12H,1,4-5,8-11H2

InChIKey

ULTRNSYDZGYDIO-UHFFFAOYSA-N

Compound name

1-(1-benzothiophen-2-yl)-3-piperidin-1-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 273.11874 Da
Monoisotopic Mass: 3.8
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]+	274.126016	162.6
[M+Na]+	296.107958	169.2
[M-H]-	272.111464	168.3
[M+NH4]+	291.152563	180.7
[M+K]+	312.081898	164.5
[M+H-H2O]+	256.116000	155.3
[M+HCOO]-	318.116941	177.4
[M+CH3COO]-	332.132591	173.8
[M+Na-2H]-	294.093406	163.3
[M]+	273.11819142	162.7
[M]-	273.11928858	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe