CID 65540

Aq 1994

Structural Information

Molecular Formula

C₁₅H₁₇NO₂S

SMILES

C1COCCN1CCC(=O)C2=CSC3=CC=CC=C32

InChI

InChI=1S/C15H17NO2S/c17-14(5-6-16-7-9-18-10-8-16)13-11-19-15-4-2-1-3-12(13)15/h1-4,11H,5-10H2

InChIKey

BNQONYIUNLROJE-UHFFFAOYSA-N

Compound name

1-(1-benzothiophen-3-yl)-3-morpholin-4-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 275.098 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]+	276.10528	160.2
[M+Na]+	298.08722	172.9
[M+NH4]+	293.13182	169.5
[M+K]+	314.06116	165.6
[M-H]-	274.09072	165.4
[M+Na-2H]-	296.07267	166.3
[M]+	275.09745	164.0
[M]-	275.09855	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe