CID 168968632

Chembl5395699

Structural Information

Molecular Formula
C21H12N8O2S
SMILES
C1=CC2=C(C=CC(=C2)C#N)C(=C1)S(=O)(=O)N3C(=NC(=N3)NC4=CC(=C(C=C4)C#N)C#N)N
InChI
InChI=1S/C21H12N8O2S/c22-10-13-4-7-18-14(8-13)2-1-3-19(18)32(30,31)29-20(25)27-21(28-29)26-17-6-5-15(11-23)16(9-17)12-24/h1-9H,(H3,25,26,27,28)
InChIKey
ZXADQUMQHAGXSJ-UHFFFAOYSA-N
Compound name
4-[[5-amino-1-(6-cyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]benzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

440.08038 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.08766 206.6
[M+Na]+ 463.06960 214.5
[M-H]- 439.07310 208.3
[M+NH4]+ 458.11420 208.5
[M+K]+ 479.04354 208.7
[M+H-H2O]+ 423.07764 191.0
[M+HCOO]- 485.07858 207.6
[M+CH3COO]- 499.09423 206.3
[M+Na-2H]- 461.05505 202.3
[M]+ 440.07983 198.5
[M]- 440.08093 198.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe