CID 1891600

618412-78-5

Structural Information

Molecular Formula
C17H15F3N4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC=CO3
InChI
InChI=1S/C17H15F3N4O2S/c1-2-24-15(13-7-4-8-26-13)22-23-16(24)27-10-14(25)21-12-6-3-5-11(9-12)17(18,19)20/h3-9H,2,10H2,1H3,(H,21,25)
InChIKey
RPLIRLMORIWRPD-UHFFFAOYSA-N
Compound name
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.0868 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09408 186.7
[M+Na]+ 419.07602 197.2
[M-H]- 395.07952 191.4
[M+NH4]+ 414.12062 196.9
[M+K]+ 435.04996 192.4
[M+H-H2O]+ 379.08406 175.9
[M+HCOO]- 441.08500 201.0
[M+CH3COO]- 455.10065 217.7
[M+Na-2H]- 417.06147 185.6
[M]+ 396.08625 190.3
[M]- 396.08735 190.3
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.