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

literature stripe

Patent stripe

patents stripe