CID 390286

Nsc687578

Structural Information

Molecular Formula
C27H20N4O3S
SMILES
CC1=CC=C(C=C1)C2=C(C(=C(C(=O)N2NS(=O)(=O)C3=CC=C(C=C3)C)C#N)C4=CC=CC=C4)C#N
InChI
InChI=1S/C27H20N4O3S/c1-18-8-12-21(13-9-18)26-23(16-28)25(20-6-4-3-5-7-20)24(17-29)27(32)31(26)30-35(33,34)22-14-10-19(2)11-15-22/h3-15,30H,1-2H3
InChIKey
BAKUCNVIGSNBGL-UHFFFAOYSA-N
Compound name
N-[3,5-dicyano-2-(4-methylphenyl)-6-oxo-4-phenyl-1-pyridinyl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.1256 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.132876 232.2
[M+Na]+ 503.114818 243.1
[M-H]- 479.118324 238.1
[M+NH4]+ 498.159423 235.4
[M+K]+ 519.088758 234.0
[M+H-H2O]+ 463.122860 213.2
[M+HCOO]- 525.123801 238.3
[M+CH3COO]- 539.139451 234.6
[M+Na-2H]- 501.100266 228.1
[M]+ 480.12505142 225.1
[M]- 480.12614858 225.1
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.