CID 168968653

Schembl25250233

Structural Information

Molecular Formula
C15H9ClF3N7O2S
SMILES
C1=CC(=C(C=C1C#N)Cl)NC2=NN(C(=N2)N)S(=O)(=O)C3=CN=C(C=C3)C(F)(F)F
InChI
InChI=1S/C15H9ClF3N7O2S/c16-10-5-8(6-20)1-3-11(10)23-14-24-13(21)26(25-14)29(27,28)9-2-4-12(22-7-9)15(17,18)19/h1-5,7H,(H3,21,23,24,25)
InChIKey
XWQXBWDVTRSZPS-UHFFFAOYSA-N
Compound name
4-[[5-amino-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,2,4-triazol-3-yl]amino]-3-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

443.0179 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.02518 200.0
[M+Na]+ 466.00712 211.5
[M-H]- 442.01062 199.6
[M+NH4]+ 461.05172 204.7
[M+K]+ 481.98106 204.4
[M+H-H2O]+ 426.01516 181.3
[M+HCOO]- 488.01610 203.6
[M+CH3COO]- 502.03175 233.7
[M+Na-2H]- 463.99257 200.0
[M]+ 443.01735 194.2
[M]- 443.01845 194.2
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