CID 390298

Nsc687590

Structural Information

Molecular Formula
C27H19N5O5S
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)[N+](=O)[O-])C#N
InChI
InChI=1S/C27H19N5O5S/c1-17-3-7-20(8-4-17)26-23(15-28)25(19-9-11-21(12-10-19)32(34)35)24(16-29)27(33)31(26)30-38(36,37)22-13-5-18(2)6-14-22/h3-14,30H,1-2H3
InChIKey
XWVNFSYHGAUHLL-UHFFFAOYSA-N
Compound name
N-[3,5-dicyano-2-(4-methylphenyl)-4-(4-nitrophenyl)-6-oxopyridin-1-yl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.1107 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.11798 244.1
[M+Na]+ 548.09992 252.3
[M-H]- 524.10342 249.4
[M+NH4]+ 543.14452 244.8
[M+K]+ 564.07386 241.9
[M+H-H2O]+ 508.10796 227.2
[M+HCOO]- 570.10890 250.0
[M+CH3COO]- 584.12455 252.3
[M+Na-2H]- 546.08537 240.7
[M]+ 525.11015 235.4
[M]- 525.11125 235.4
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.