CID 454832

Chembl174267

Structural Information

Molecular Formula
C21H18N2O2
SMILES
CC1=C(C=C(C(=O)N1)CCC2=NC3=CC=CC=C3O2)C4=CC=CC=C4
InChI
InChI=1S/C21H18N2O2/c1-14-17(15-7-3-2-4-8-15)13-16(21(24)22-14)11-12-20-23-18-9-5-6-10-19(18)25-20/h2-10,13H,11-12H2,1H3,(H,22,24)
InChIKey
JOFCFELBJMWFCA-UHFFFAOYSA-N
Compound name
3-[2-(1,3-benzoxazol-2-yl)ethyl]-6-methyl-5-phenyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.13684 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14412 178.6
[M+Na]+ 353.12606 189.3
[M-H]- 329.12956 187.0
[M+NH4]+ 348.17066 190.6
[M+K]+ 369.10000 182.8
[M+H-H2O]+ 313.13410 168.8
[M+HCOO]- 375.13504 199.2
[M+CH3COO]- 389.15069 190.1
[M+Na-2H]- 351.11151 183.2
[M]+ 330.13629 181.7
[M]- 330.13739 181.7
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

No patent data available for this compound.