CID 168968626

Schembl25762800

Structural Information

Molecular Formula
C16H9Cl2N7O2S
SMILES
C1=CC(=C(C=C1C#N)Cl)S(=O)(=O)N2C(=NC(=N2)NC3=CC(=C(C=C3)C#N)Cl)N
InChI
InChI=1S/C16H9Cl2N7O2S/c17-12-6-11(3-2-10(12)8-20)22-16-23-15(21)25(24-16)28(26,27)14-4-1-9(7-19)5-13(14)18/h1-6H,(H3,21,22,23,24)
InChIKey
QCNNXZKEWSPFEF-UHFFFAOYSA-N
Compound name
4-[[5-amino-3-(3-chloro-4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]-3-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

432.99155 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.99883 207.9
[M+Na]+ 455.98077 219.0
[M-H]- 431.98427 210.5
[M+NH4]+ 451.02537 212.7
[M+K]+ 471.95471 212.6
[M+H-H2O]+ 415.98881 190.3
[M+HCOO]- 477.98975 208.3
[M+CH3COO]- 492.00540 211.1
[M+Na-2H]- 453.96622 204.3
[M]+ 432.99100 201.9
[M]- 432.99210 201.9
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