CID 16728070

Chembl233673

Structural Information

Molecular Formula
C24H23NO2
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)C#CC3=CC=CC=C3)C
InChI
InChI=1S/C24H23NO2/c1-5-21-18(4)25-24(26)22(12-11-19-9-7-6-8-10-19)23(21)27-20-14-16(2)13-17(3)15-20/h6-10,13-15H,5H2,1-4H3,(H,25,26)
InChIKey
DMFSIBQKSPCBKJ-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-(2-phenylethynyl)-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.17288 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.18016 191.6
[M+Na]+ 380.16210 203.1
[M-H]- 356.16560 196.0
[M+NH4]+ 375.20670 201.2
[M+K]+ 396.13604 193.3
[M+H-H2O]+ 340.17014 176.0
[M+HCOO]- 402.17108 205.7
[M+CH3COO]- 416.18673 220.0
[M+Na-2H]- 378.14755 190.3
[M]+ 357.17233 187.5
[M]- 357.17343 187.5
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.