CID 16728060

Chembl233663

Structural Information

Molecular Formula
C17H18F3NO2
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)C(F)(F)F)C
InChI
InChI=1S/C17H18F3NO2/c1-5-13-11(4)21-16(22)14(17(18,19)20)15(13)23-12-7-9(2)6-10(3)8-12/h6-8H,5H2,1-4H3,(H,21,22)
InChIKey
NBIUUJPIWYKGFP-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.12897 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13625 173.0
[M+Na]+ 348.11819 184.3
[M-H]- 324.12169 174.4
[M+NH4]+ 343.16279 186.3
[M+K]+ 364.09213 178.4
[M+H-H2O]+ 308.12623 163.0
[M+HCOO]- 370.12717 189.2
[M+CH3COO]- 384.14282 209.5
[M+Na-2H]- 346.10364 173.6
[M]+ 325.12842 172.4
[M]- 325.12952 172.4
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.