CID 486994

Chembl184934

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₂S

SMILES

CCC1=C(NC(=O)C(=C1C(=O)C2=CC=CS2)N(C)C)C

InChI

InChI=1S/C15H18N2O2S/c1-5-10-9(2)16-15(19)13(17(3)4)12(10)14(18)11-7-6-8-20-11/h6-8H,5H2,1-4H3,(H,16,19)

InChIKey

PZFWWAGZCQGNSK-UHFFFAOYSA-N

Compound name

3-(dimethylamino)-5-ethyl-6-methyl-4-(thiophene-2-carbonyl)-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 290.1089 Da
Monoisotopic Mass: 2.3
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]+	291.116176	166.3
[M+Na]+	313.098118	175.2
[M-H]-	289.101624	172.9
[M+NH4]+	308.142723	183.2
[M+K]+	329.072058	171.1
[M+H-H2O]+	273.106160	159.2
[M+HCOO]-	335.107101	184.4
[M+CH3COO]-	349.122751	205.0
[M+Na-2H]-	311.083566	164.0
[M]+	290.10835142	170.5
[M]-	290.10944858	170.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.