CID 10044392

Chembl233453

Structural Information

Molecular Formula
C22H23NO2S
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)SC3=CC=CC=C3)C
InChI
InChI=1S/C22H23NO2S/c1-5-19-16(4)23-22(24)21(26-18-9-7-6-8-10-18)20(19)25-17-12-14(2)11-15(3)13-17/h6-13H,5H2,1-4H3,(H,23,24)
InChIKey
GJOUELWBPISRJY-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-phenylsulfanyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.14496 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.15224 187.0
[M+Na]+ 388.13418 196.7
[M-H]- 364.13768 194.9
[M+NH4]+ 383.17878 198.6
[M+K]+ 404.10812 189.1
[M+H-H2O]+ 348.14222 177.6
[M+HCOO]- 410.14316 202.6
[M+CH3COO]- 424.15881 216.0
[M+Na-2H]- 386.11963 185.9
[M]+ 365.14441 191.4
[M]- 365.14551 191.4
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.