CID 139507438

Npt520-34

Structural Information

Molecular Formula
C15H9ClF3N3O2S2
SMILES
C1=CC(=CC=C1N2C=NNC2=S)S(=O)(=O)C3=CC(=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C15H9ClF3N3O2S2/c16-13-6-5-11(7-12(13)15(17,18)19)26(23,24)10-3-1-9(2-4-10)22-8-20-21-14(22)25/h1-8H,(H,21,25)
InChIKey
BJWHWZOMLHXKPF-UHFFFAOYSA-N
Compound name
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

418.9777 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.98498 187.1
[M+Na]+ 441.96692 200.1
[M-H]- 417.97042 189.4
[M+NH4]+ 437.01152 196.6
[M+K]+ 457.94086 190.1
[M+H-H2O]+ 401.97496 177.9
[M+HCOO]- 463.97590 188.1
[M+CH3COO]- 477.99155 212.6
[M+Na-2H]- 439.95237 186.4
[M]+ 418.97715 187.9
[M]- 418.97825 187.9
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