CID 492158

1-acetyl-3-cyano-2-oxo-6-(4-phenylphenyl)pyridine-4-carboxylic acid

Structural Information

Molecular Formula
C21H14N2O4
SMILES
CC(=O)N1C(=CC(=C(C1=O)C#N)C(=O)O)C2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H14N2O4/c1-13(24)23-19(11-17(21(26)27)18(12-22)20(23)25)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-11H,1H3,(H,26,27)
InChIKey
ULCMTHSKKUSHEW-UHFFFAOYSA-N
Compound name
1-acetyl-3-cyano-2-oxo-6-(4-phenylphenyl)pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.09537 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10265 189.9
[M+Na]+ 381.08459 200.5
[M-H]- 357.08809 195.4
[M+NH4]+ 376.12919 198.6
[M+K]+ 397.05853 193.4
[M+H-H2O]+ 341.09263 173.7
[M+HCOO]- 403.09357 205.6
[M+CH3COO]- 417.10922 222.5
[M+Na-2H]- 379.07004 189.2
[M]+ 358.09482 185.5
[M]- 358.09592 185.5
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.