CID 16728056

Chembl234282

Structural Information

Molecular Formula
C16H18ClNO2
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)Cl)C
InChI
InChI=1S/C16H18ClNO2/c1-5-13-11(4)18-16(19)14(17)15(13)20-12-7-9(2)6-10(3)8-12/h6-8H,5H2,1-4H3,(H,18,19)
InChIKey
TXASBXSTKVKYPN-UHFFFAOYSA-N
Compound name
3-chloro-4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.1026 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10988 164.2
[M+Na]+ 314.09182 176.1
[M-H]- 290.09532 169.4
[M+NH4]+ 309.13642 179.9
[M+K]+ 330.06576 169.7
[M+H-H2O]+ 274.09986 157.5
[M+HCOO]- 336.10080 181.1
[M+CH3COO]- 350.11645 202.3
[M+Na-2H]- 312.07727 166.0
[M]+ 291.10205 169.4
[M]- 291.10315 169.4
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.