CID 454836

Chembl177174

Structural Information

Molecular Formula
C17H18N2O3
SMILES
CC1=C(C=C(C(=O)N1)CCC2=NC3=CC=CC=C3O2)COC
InChI
InChI=1S/C17H18N2O3/c1-11-13(10-21-2)9-12(17(20)18-11)7-8-16-19-14-5-3-4-6-15(14)22-16/h3-6,9H,7-8,10H2,1-2H3,(H,18,20)
InChIKey
VBVSFIQZDYOTQA-UHFFFAOYSA-N
Compound name
3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-(methoxymethyl)-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.13174 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13902 168.6
[M+Na]+ 321.12096 179.7
[M-H]- 297.12446 174.1
[M+NH4]+ 316.16556 182.5
[M+K]+ 337.09490 175.2
[M+H-H2O]+ 281.12900 160.1
[M+HCOO]- 343.12994 189.6
[M+CH3COO]- 357.14559 180.9
[M+Na-2H]- 319.10641 173.5
[M]+ 298.13119 174.6
[M]- 298.13229 174.6
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

No patent data available for this compound.