CID 16227999

930396-03-5

Structural Information

Molecular Formula
C15H10F3N3S2
SMILES
C1=CC(=CC=C1C2=NNC(=S)N2C3=CC=C(C=C3)SC(F)F)F
InChI
InChI=1S/C15H10F3N3S2/c16-10-3-1-9(2-4-10)13-19-20-15(22)21(13)11-5-7-12(8-6-11)23-14(17)18/h1-8,14H,(H,20,22)
InChIKey
ZDZFWASYWMLIGY-UHFFFAOYSA-N
Compound name
4-[4-(difluoromethylsulfanyl)phenyl]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.02682 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.03410 169.0
[M+Na]+ 376.01604 181.1
[M-H]- 352.01954 170.7
[M+NH4]+ 371.06064 180.5
[M+K]+ 391.98998 171.4
[M+H-H2O]+ 336.02408 158.9
[M+HCOO]- 398.02502 175.9
[M+CH3COO]- 412.04067 178.7
[M+Na-2H]- 374.00149 165.6
[M]+ 353.02627 167.5
[M]- 353.02737 167.5
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

No patent data available for this compound.