CID 390296

Nsc687588

Structural Information

Molecular Formula
C27H19ClN4O3S
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=C(C=C4)Cl)C#N
InChI
InChI=1S/C27H19ClN4O3S/c1-17-3-7-20(8-4-17)26-23(15-29)25(19-9-11-21(28)12-10-19)24(16-30)27(33)32(26)31-36(34,35)22-13-5-18(2)6-14-22/h3-14,31H,1-2H3
InChIKey
YARGVVYPYPHQLV-UHFFFAOYSA-N
Compound name
N-[4-(4-chlorophenyl)-3,5-dicyano-2-(4-methylphenyl)-6-oxopyridin-1-yl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.0866 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.09388 234.9
[M+Na]+ 537.07582 246.9
[M-H]- 513.07932 241.1
[M+NH4]+ 532.12042 238.2
[M+K]+ 553.04976 237.3
[M+H-H2O]+ 497.08386 216.7
[M+HCOO]- 559.08480 238.4
[M+CH3COO]- 573.10045 237.5
[M+Na-2H]- 535.06127 230.4
[M]+ 514.08605 229.8
[M]- 514.08715 229.8
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.