CID 16728055

Chembl233439

Structural Information

Molecular Formula
C17H21NO3
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)CO)C
InChI
InChI=1S/C17H21NO3/c1-5-14-12(4)18-17(20)15(9-19)16(14)21-13-7-10(2)6-11(3)8-13/h6-8,19H,5,9H2,1-4H3,(H,18,20)
InChIKey
RVJBBGREBXOIIT-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenoxy)-5-ethyl-3-(hydroxymethyl)-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

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.15941 166.9
[M+Na]+ 310.14135 176.9
[M-H]- 286.14485 170.8
[M+NH4]+ 305.18595 181.0
[M+K]+ 326.11529 171.8
[M+H-H2O]+ 270.14939 159.3
[M+HCOO]- 332.15033 186.6
[M+CH3COO]- 346.16598 201.4
[M+Na-2H]- 308.12680 168.1
[M]+ 287.15158 169.8
[M]- 287.15268 169.8
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.