CID 3003631

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

Structural Information

Molecular Formula
C26H17N3O3S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=C(C(=O)N3C(=S)NC4=CC=CC=C4)C#N)C(=O)O
InChI
InChI=1S/C26H17N3O3S/c27-16-22-21(25(31)32)15-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)29(24(22)30)26(33)28-20-9-5-2-6-10-20/h1-15H,(H,28,33)(H,31,32)
InChIKey
GOHARGSULIMDOX-UHFFFAOYSA-N
Compound name
3-cyano-2-oxo-1-(phenylcarbamothioyl)-6-(4-phenylphenyl)pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.09906 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.10634 222.2
[M+Na]+ 474.08828 231.5
[M-H]- 450.09178 229.5
[M+NH4]+ 469.13288 227.1
[M+K]+ 490.06222 221.6
[M+H-H2O]+ 434.09632 205.0
[M+HCOO]- 496.09726 233.2
[M+CH3COO]- 510.11291 227.6
[M+Na-2H]- 472.07373 219.6
[M]+ 451.09851 216.8
[M]- 451.09961 216.8
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.