CID 390265

Nsc687557

Structural Information

Molecular Formula
C20H13ClN4O3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NN2C(=C(C(=C(C2=O)C#N)C3=CC=C(C=C3)Cl)C#N)S
InChI
InChI=1S/C20H13ClN4O3S2/c1-12-2-8-15(9-3-12)30(27,28)24-25-19(26)16(10-22)18(17(11-23)20(25)29)13-4-6-14(21)7-5-13/h2-9,24,29H,1H3
InChIKey
WFLNPUQNEBBGRN-UHFFFAOYSA-N
Compound name
N-[4-(4-chlorophenyl)-3,5-dicyano-2-oxo-6-sulfanylpyridin-1-yl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.01175 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.01903 221.1
[M+Na]+ 479.00097 233.2
[M-H]- 455.00447 227.3
[M+NH4]+ 474.04557 226.9
[M+K]+ 494.97491 226.2
[M+H-H2O]+ 439.00901 205.1
[M+HCOO]- 501.00995 222.1
[M+CH3COO]- 515.02560 244.9
[M+Na-2H]- 476.98642 217.6
[M]+ 456.01120 217.0
[M]- 456.01230 217.0
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.