CID 49767388

Chembl4521056

Structural Information

Molecular Formula
C17H11NO3
SMILES
CC(=O)C1=CC(=NC=C1)C2=CC(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C17H11NO3/c1-10(19)11-6-7-18-15(8-11)14-9-16(20)12-4-2-3-5-13(12)17(14)21/h2-9H,1H3
InChIKey
OVYNAJUPCQOFQM-UHFFFAOYSA-N
Compound name
2-(4-acetylpyridin-2-yl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.07388 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.08116 160.4
[M+Na]+ 300.06310 170.0
[M-H]- 276.06660 167.2
[M+NH4]+ 295.10770 176.0
[M+K]+ 316.03704 165.4
[M+H-H2O]+ 260.07114 151.9
[M+HCOO]- 322.07208 180.9
[M+CH3COO]- 336.08773 201.1
[M+Na-2H]- 298.04855 165.1
[M]+ 277.07333 161.4
[M]- 277.07443 161.4
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.