CID 10447717

Chembl233452

Structural Information

Molecular Formula
C17H21NO2S
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)SC)C
InChI
InChI=1S/C17H21NO2S/c1-6-14-12(4)18-17(19)16(21-5)15(14)20-13-8-10(2)7-11(3)9-13/h7-9H,6H2,1-5H3,(H,18,19)
InChIKey
MUCMCFNXKLSKFY-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-methylsulfanyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.1293 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.13658 168.6
[M+Na]+ 326.11852 179.1
[M-H]- 302.12202 173.9
[M+NH4]+ 321.16312 183.4
[M+K]+ 342.09246 173.1
[M+H-H2O]+ 286.12656 161.1
[M+HCOO]- 348.12750 184.5
[M+CH3COO]- 362.14315 205.2
[M+Na-2H]- 324.10397 167.6
[M]+ 303.12875 174.1
[M]- 303.12985 174.1
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.