CID 662426

618413-63-1

Structural Information

Molecular Formula
C16H14F3N3OS
SMILES
CCN1C(=NN=C1SCC2=CC(=CC=C2)C(F)(F)F)C3=CC=CO3
InChI
InChI=1S/C16H14F3N3OS/c1-2-22-14(13-7-4-8-23-13)20-21-15(22)24-10-11-5-3-6-12(9-11)16(17,18)19/h3-9H,2,10H2,1H3
InChIKey
DSQMTXJDRNDSKN-UHFFFAOYSA-N
Compound name
4-ethyl-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

353.08096 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.08824 175.7
[M+Na]+ 376.07018 188.1
[M-H]- 352.07368 180.4
[M+NH4]+ 371.11478 188.3
[M+K]+ 392.04412 183.1
[M+H-H2O]+ 336.07822 165.4
[M+HCOO]- 398.07916 190.0
[M+CH3COO]- 412.09481 187.1
[M+Na-2H]- 374.05563 174.7
[M]+ 353.08041 179.6
[M]- 353.08151 179.6
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