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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.13148 171.1
[M+Na]+ 342.11342 181.3
[M-H]- 318.11692 176.4
[M+NH4]+ 337.15802 185.0
[M+K]+ 358.08736 175.8
[M+H-H2O]+ 302.12146 163.6
[M+HCOO]- 364.12240 186.3
[M+CH3COO]- 378.13805 207.6
[M+Na-2H]- 340.09887 169.1
[M]+ 319.12365 176.7
[M]- 319.12475 176.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.