CID 454801

Chembl177016

Structural Information

Molecular Formula
C18H20N2O2
SMILES
CCC1=C(NC(=O)C(=C1)CCC2=NC3=C(C=CC=C3O2)C)C
InChI
InChI=1S/C18H20N2O2/c1-4-13-10-14(18(21)19-12(13)3)8-9-16-20-17-11(2)6-5-7-15(17)22-16/h5-7,10H,4,8-9H2,1-3H3,(H,19,21)
InChIKey
UCPAUURHWRDVKU-UHFFFAOYSA-N
Compound name
5-ethyl-6-methyl-3-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

296.15247 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.15975 170.6
[M+Na]+ 319.14169 182.4
[M-H]- 295.14519 176.3
[M+NH4]+ 314.18629 185.1
[M+K]+ 335.11563 177.0
[M+H-H2O]+ 279.14973 162.4
[M+HCOO]- 341.15067 191.1
[M+CH3COO]- 355.16632 183.0
[M+Na-2H]- 317.12714 174.1
[M]+ 296.15192 176.0
[M]- 296.15302 176.0
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

patents stripe