CID 16728068

Chembl397909

Structural Information

Molecular Formula
C20H21NO2S
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)C3=CSC=C3)C
InChI
InChI=1S/C20H21NO2S/c1-5-17-14(4)21-20(22)18(15-6-7-24-11-15)19(17)23-16-9-12(2)8-13(3)10-16/h6-11H,5H2,1-4H3,(H,21,22)
InChIKey
FCXCFZYUEUVNAK-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-thiophen-3-yl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.1293 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13658 179.7
[M+Na]+ 362.11852 190.6
[M-H]- 338.12202 188.5
[M+NH4]+ 357.16312 194.7
[M+K]+ 378.09246 183.7
[M+H-H2O]+ 322.12656 172.1
[M+HCOO]- 384.12750 197.1
[M+CH3COO]- 398.14315 209.8
[M+Na-2H]- 360.10397 177.0
[M]+ 339.12875 184.8
[M]- 339.12985 184.8
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.