CID 168968663

Schembl25286306

Structural Information

Molecular Formula
C15H9Cl3N6O2S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)N2C(=NC(=N2)NC3=C(C=C(C=C3Cl)Cl)Cl)N)C#N
InChI
InChI=1S/C15H9Cl3N6O2S/c16-9-5-11(17)13(12(18)6-9)21-15-22-14(20)24(23-15)27(25,26)10-3-1-2-8(4-10)7-19/h1-6H,(H3,20,21,22,23)
InChIKey
RBNFRSGJLZKETG-UHFFFAOYSA-N
Compound name
3-[[5-amino-3-(2,4,6-trichloroanilino)-1,2,4-triazol-1-yl]sulfonyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

441.95734 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.96462 206.5
[M+Na]+ 464.94656 219.4
[M-H]- 440.95006 209.9
[M+NH4]+ 459.99116 213.8
[M+K]+ 480.92050 211.4
[M+H-H2O]+ 424.95460 192.1
[M+HCOO]- 486.95554 206.3
[M+CH3COO]- 500.97119 212.9
[M+Na-2H]- 462.93201 204.3
[M]+ 441.95679 205.5
[M]- 441.95789 205.5
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

patents stripe