CID 390270

Nsc687562

Structural Information

Molecular Formula
C21H16N4O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NN2C(=C(C(=C(C2=O)C#N)C3=CC=C(C=C3)OC)C#N)S
InChI
InChI=1S/C21H16N4O4S2/c1-13-3-9-16(10-4-13)31(27,28)24-25-20(26)17(11-22)19(18(12-23)21(25)30)14-5-7-15(29-2)8-6-14/h3-10,24,30H,1-2H3
InChIKey
XZZUYHFRTCQQOT-UHFFFAOYSA-N
Compound name
N-[3,5-dicyano-4-(4-methoxyphenyl)-2-oxo-6-sulfanylpyridin-1-yl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.0613 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.06858 222.0
[M+Na]+ 475.05052 232.9
[M-H]- 451.05402 227.8
[M+NH4]+ 470.09512 227.0
[M+K]+ 491.02446 227.2
[M+H-H2O]+ 435.05856 204.9
[M+HCOO]- 497.05950 225.6
[M+CH3COO]- 511.07515 246.0
[M+Na-2H]- 473.03597 218.6
[M]+ 452.06075 217.4
[M]- 452.06185 217.4
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.