CID 390267

Nsc687559

Structural Information

Molecular Formula
C21H16N4O3S2
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)N(C(=C2C#N)S)NS(=O)(=O)C3=CC=C(C=C3)C)C#N
InChI
InChI=1S/C21H16N4O3S2/c1-13-3-7-15(8-4-13)19-17(11-22)20(26)25(21(29)18(19)12-23)24-30(27,28)16-9-5-14(2)6-10-16/h3-10,24,29H,1-2H3
InChIKey
GWQZGYKFYREBON-UHFFFAOYSA-N
Compound name
N-[3,5-dicyano-4-(4-methylphenyl)-2-oxo-6-sulfanylpyridin-1-yl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.06638 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.07366 220.8
[M+Na]+ 459.05560 232.0
[M-H]- 435.05910 226.7
[M+NH4]+ 454.10020 226.4
[M+K]+ 475.02954 225.7
[M+H-H2O]+ 419.06364 203.8
[M+HCOO]- 481.06458 224.2
[M+CH3COO]- 495.08023 244.6
[M+Na-2H]- 457.04105 217.0
[M]+ 436.06583 215.3
[M]- 436.06693 215.3
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.