CID 5273662

123856-95-1

Structural Information

Molecular Formula
C10H8F3N3S
SMILES
C1=CC(=CC=C1CSC2=NC=NN2)C(F)(F)F
InChI
InChI=1S/C10H8F3N3S/c11-10(12,13)8-3-1-7(2-4-8)5-17-9-14-6-15-16-9/h1-4,6H,5H2,(H,14,15,16)
InChIKey
GAVCBTAAETXETA-UHFFFAOYSA-N
Compound name
5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.0391 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.04638 150.3
[M+Na]+ 282.02832 160.6
[M-H]- 258.03182 148.5
[M+NH4]+ 277.07292 165.0
[M+K]+ 298.00226 154.8
[M+H-H2O]+ 242.03636 140.1
[M+HCOO]- 304.03730 161.9
[M+CH3COO]- 318.05295 188.3
[M+Na-2H]- 280.01377 152.4
[M]+ 259.03855 147.5
[M]- 259.03965 147.5
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

No patent data available for this compound.