CID 454831

Chembl176594

Structural Information

Molecular Formula
C18H20N2O2
SMILES
CC1=C(C=C(C(=O)N1)CCC2=NC3=CC=CC=C3O2)C(C)C
InChI
InChI=1S/C18H20N2O2/c1-11(2)14-10-13(18(21)19-12(14)3)8-9-17-20-15-6-4-5-7-16(15)22-17/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)
InChIKey
FOHQBRBSZDTCTF-UHFFFAOYSA-N
Compound name
3-[2-(1,3-benzoxazol-2-yl)ethyl]-6-methyl-5-propan-2-yl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
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 170.5
[M+Na]+ 319.14169 181.0
[M-H]- 295.14519 175.9
[M+NH4]+ 314.18629 184.5
[M+K]+ 335.11563 176.2
[M+H-H2O]+ 279.14973 162.2
[M+HCOO]- 341.15067 190.0
[M+CH3COO]- 355.16632 182.4
[M+Na-2H]- 317.12714 173.6
[M]+ 296.15192 174.9
[M]- 296.15302 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.