CID 5327635

Chembl175037

Structural Information

Molecular Formula
C17H16N2O2
SMILES
CCC1=C(NC(=O)C(=C1)/C=C/C2=NC3=CC=CC=C3O2)C
InChI
InChI=1S/C17H16N2O2/c1-3-12-10-13(17(20)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)21-16/h4-10H,3H2,1-2H3,(H,18,20)/b9-8+
InChIKey
BFGKJNDOSZZLHA-CMDGGOBGSA-N
Compound name
3-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.1212 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12848 164.9
[M+Na]+ 303.11042 176.6
[M-H]- 279.11392 170.4
[M+NH4]+ 298.15502 179.7
[M+K]+ 319.08436 170.9
[M+H-H2O]+ 263.11846 156.8
[M+HCOO]- 325.11940 186.0
[M+CH3COO]- 339.13505 177.5
[M+Na-2H]- 301.09587 169.7
[M]+ 280.12065 168.8
[M]- 280.12175 168.8
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.