CID 454803

Chembl176362

Structural Information

Molecular Formula
C17H17FN2O2
SMILES
CCC1=C(NC(=O)C(=C1)CCC2=NC3=C(O2)C=CC=C3F)C
InChI
InChI=1S/C17H17FN2O2/c1-3-11-9-12(17(21)19-10(11)2)7-8-15-20-16-13(18)5-4-6-14(16)22-15/h4-6,9H,3,7-8H2,1-2H3,(H,19,21)
InChIKey
PHPHYTVUIHUSDY-UHFFFAOYSA-N
Compound name
5-ethyl-3-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

300.1274 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13468 168.9
[M+Na]+ 323.11662 181.2
[M-H]- 299.12012 173.4
[M+NH4]+ 318.16122 183.1
[M+K]+ 339.09056 175.5
[M+H-H2O]+ 283.12466 159.9
[M+HCOO]- 345.12560 188.7
[M+CH3COO]- 359.14125 181.1
[M+Na-2H]- 321.10207 172.4
[M]+ 300.12685 172.9
[M]- 300.12795 172.9
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