CID 16728061

Chembl397934

Structural Information

Molecular Formula
C19H25NO2
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)C(C)C)C
InChI
InChI=1S/C19H25NO2/c1-7-16-14(6)20-19(21)17(11(2)3)18(16)22-15-9-12(4)8-13(5)10-15/h8-11H,7H2,1-6H3,(H,20,21)
InChIKey
AQTPINJTJXCNFJ-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-propan-2-yl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.18854 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.19582 171.3
[M+Na]+ 322.17776 180.8
[M-H]- 298.18126 176.3
[M+NH4]+ 317.22236 185.7
[M+K]+ 338.15170 176.0
[M+H-H2O]+ 282.18580 163.5
[M+HCOO]- 344.18674 190.7
[M+CH3COO]- 358.20239 208.5
[M+Na-2H]- 320.16321 170.9
[M]+ 299.18799 174.8
[M]- 299.18909 174.8
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.