CID 16728071

Chembl233674

Structural Information

Molecular Formula
C18H23NO2S
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)SCC)C
InChI
InChI=1S/C18H23NO2S/c1-6-15-13(5)19-18(20)17(22-7-2)16(15)21-14-9-11(3)8-12(4)10-14/h8-10H,6-7H2,1-5H3,(H,19,20)
InChIKey
KFZXDYOONOYEGU-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenoxy)-5-ethyl-3-ethylsulfanyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.14496 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.15224 173.0
[M+Na]+ 340.13418 183.1
[M-H]- 316.13768 178.1
[M+NH4]+ 335.17878 187.3
[M+K]+ 356.10812 176.9
[M+H-H2O]+ 300.14222 165.3
[M+HCOO]- 362.14316 188.6
[M+CH3COO]- 376.15881 208.2
[M+Na-2H]- 338.11963 171.5
[M]+ 317.14441 178.9
[M]- 317.14551 178.9
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.