CID 5274862

Chembl424785

Structural Information

Molecular Formula

C₁₃H₂₁NO₃S

SMILES

CC1C(=C(C(=O)S1)C)OCCCN2CCOCC2

InChI

InChI=1S/C13H21NO3S/c1-10-12(11(2)18-13(10)15)17-7-3-4-14-5-8-16-9-6-14/h11H,3-9H2,1-2H3

InChIKey

ILZQGTBWJUOGDK-UHFFFAOYSA-N

Compound name

2,4-dimethyl-3-(3-morpholin-4-ylpropoxy)-2H-thiophen-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 271.1242 Da
Monoisotopic Mass: 1.2
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]+	272.13148	162.5
[M+Na]+	294.11342	168.7
[M-H]-	270.11692	168.0
[M+NH4]+	289.15802	178.8
[M+K]+	310.08736	167.2
[M+H-H2O]+	254.12146	155.9
[M+HCOO]-	316.12240	176.0
[M+CH3COO]-	330.13805	195.4
[M+Na-2H]-	292.09887	160.5
[M]+	271.12365	164.6
[M]-	271.12475	164.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.