CID 10424161

Chembl233662

Structural Information

Molecular Formula
C17H21NO3
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)OC)C
InChI
InChI=1S/C17H21NO3/c1-6-14-12(4)18-17(19)16(20-5)15(14)21-13-8-10(2)7-11(3)9-13/h7-9H,6H2,1-5H3,(H,18,19)
InChIKey
IZCBIOPMXKDKJP-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenoxy)-5-ethyl-3-methoxy-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.15213 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.15941 166.0
[M+Na]+ 310.14135 176.5
[M-H]- 286.14485 171.3
[M+NH4]+ 305.18595 180.9
[M+K]+ 326.11529 172.3
[M+H-H2O]+ 270.14939 158.2
[M+HCOO]- 332.15033 187.3
[M+CH3COO]- 346.16598 203.7
[M+Na-2H]- 308.12680 167.8
[M]+ 287.15158 170.9
[M]- 287.15268 170.9
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.