CID 1490765

338393-05-8

Structural Information

Molecular Formula
C10H8F3N3S
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CSC2=NC=NN2
InChI
InChI=1S/C10H8F3N3S/c11-10(12,13)8-3-1-2-7(4-8)5-17-9-14-6-15-16-9/h1-4,6H,5H2,(H,14,15,16)
InChIKey
NVHOOBWUSSGGIB-UHFFFAOYSA-N
Compound name
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
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

patents stripe