CID 492156

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

Structural Information

Molecular Formula
C25H16N2O5S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=C(C(=O)N3S(=O)(=O)C4=CC=CC=C4)C#N)C(=O)O
InChI
InChI=1S/C25H16N2O5S/c26-16-22-21(25(29)30)15-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)27(24(22)28)33(31,32)20-9-5-2-6-10-20/h1-15H,(H,29,30)
InChIKey
XAFLLHSYXAJGKY-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-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

456.078 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.08528 223.5
[M+Na]+ 479.06722 234.0
[M-H]- 455.07072 231.2
[M+NH4]+ 474.11182 228.2
[M+K]+ 495.04116 225.2
[M+H-H2O]+ 439.07526 206.4
[M+HCOO]- 501.07620 233.8
[M+CH3COO]- 515.09185 234.4
[M+Na-2H]- 477.05267 222.5
[M]+ 456.07745 220.1
[M]- 456.07855 220.1
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.