CID 454833

Chembl174953

Structural Information

Molecular Formula
C16H13N3O2
SMILES
CC1=C(C=C(C(=O)N1)CCC2=NC3=CC=CC=C3O2)C#N
InChI
InChI=1S/C16H13N3O2/c1-10-12(9-17)8-11(16(20)18-10)6-7-15-19-13-4-2-3-5-14(13)21-15/h2-5,8H,6-7H2,1H3,(H,18,20)
InChIKey
SFTCPVSQKOJTMJ-UHFFFAOYSA-N
Compound name
5-[2-(1,3-benzoxazol-2-yl)ethyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

279.10077 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10805 165.2
[M+Na]+ 302.08999 178.4
[M-H]- 278.09349 168.3
[M+NH4]+ 297.13459 177.7
[M+K]+ 318.06393 171.4
[M+H-H2O]+ 262.09803 149.8
[M+HCOO]- 324.09897 182.3
[M+CH3COO]- 338.11462 175.7
[M+Na-2H]- 300.07544 169.4
[M]+ 279.10022 163.2
[M]- 279.10132 163.2
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