CID 390268

Nsc687560

Structural Information

Molecular Formula
C21H17N5O3S2
SMILES
CN(C)C1=CC=C(C=C1)C2=C(C(=O)N(C(=C2C#N)S)NS(=O)(=O)C3=CC=CC=C3)C#N
InChI
InChI=1S/C21H17N5O3S2/c1-25(2)15-10-8-14(9-11-15)19-17(12-22)20(27)26(21(30)18(19)13-23)24-31(28,29)16-6-4-3-5-7-16/h3-11,24,30H,1-2H3
InChIKey
ADKDVHQLXMRWCY-UHFFFAOYSA-N
Compound name
N-[3,5-dicyano-4-[4-(dimethylamino)phenyl]-2-oxo-6-sulfanylpyridin-1-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.07727 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.08455 223.9
[M+Na]+ 474.06649 233.7
[M-H]- 450.06999 229.9
[M+NH4]+ 469.11109 228.8
[M+K]+ 490.04043 228.4
[M+H-H2O]+ 434.07453 206.3
[M+HCOO]- 496.07547 227.9
[M+CH3COO]- 510.09112 249.0
[M+Na-2H]- 472.05194 220.6
[M]+ 451.07672 218.3
[M]- 451.07782 218.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.