CID 10042610

Chembl234077

Structural Information

Molecular Formula
C16H18BrNO2
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)Br)C
InChI
InChI=1S/C16H18BrNO2/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
AUPSZJUMAFMRJR-UHFFFAOYSA-N
Compound name
3-bromo-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

335.0521 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.05938 167.1
[M+Na]+ 358.04132 180.5
[M-H]- 334.04482 174.8
[M+NH4]+ 353.08592 183.8
[M+K]+ 374.01526 167.6
[M+H-H2O]+ 318.04936 165.8
[M+HCOO]- 380.05030 186.0
[M+CH3COO]- 394.06595 207.3
[M+Na-2H]- 356.02677 170.5
[M]+ 335.05155 188.5
[M]- 335.05265 188.5
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.