CID 454807

Chembl177271

Structural Information

Molecular Formula
C17H16F2N2O2
SMILES
CCC1=C(NC(=O)C(=C1)CCC2=NC3=C(C=CC(=C3O2)F)F)C
InChI
InChI=1S/C17H16F2N2O2/c1-3-10-8-11(17(22)20-9(10)2)4-7-14-21-15-12(18)5-6-13(19)16(15)23-14/h5-6,8H,3-4,7H2,1-2H3,(H,20,22)
InChIKey
DZOQWZXXMIBPGC-UHFFFAOYSA-N
Compound name
3-[2-(4,7-difluoro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

318.11798 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12526 172.3
[M+Na]+ 341.10720 185.4
[M-H]- 317.11070 175.7
[M+NH4]+ 336.15180 185.9
[M+K]+ 357.08114 179.3
[M+H-H2O]+ 301.11524 162.5
[M+HCOO]- 363.11618 190.9
[M+CH3COO]- 377.13183 184.1
[M+Na-2H]- 339.09265 174.3
[M]+ 318.11743 175.6
[M]- 318.11853 175.6
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