CID 16728059

Chembl397933

Structural Information

Molecular Formula

C₁₇H₂₁NO₃S

SMILES

CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)S(=O)C)C

InChI

InChI=1S/C17H21NO3S/c1-6-14-12(4)18-17(19)16(22(5)20)15(14)21-13-8-10(2)7-11(3)9-13/h7-9H,6H2,1-5H3,(H,18,19)

InChIKey

WHFNOJNGPWEPRD-UHFFFAOYSA-N

Compound name

4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-methylsulfinyl-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 319.1242 Da
Monoisotopic Mass: 2.2
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]+	320.131476	171.1
[M+Na]+	342.113418	181.3
[M-H]-	318.116924	176.4
[M+NH4]+	337.158023	185.0
[M+K]+	358.087358	175.8
[M+H-H2O]+	302.121460	163.6
[M+HCOO]-	364.122401	186.3
[M+CH3COO]-	378.138051	207.6
[M+Na-2H]-	340.098866	169.1
[M]+	319.12365142	176.7
[M]-	319.12474858	176.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.