CID 1891492

618414-71-4

Structural Information

Molecular Formula
C18H16F3N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC=CC=N3
InChI
InChI=1S/C18H16F3N5OS/c1-2-26-16(14-8-3-4-9-22-14)24-25-17(26)28-11-15(27)23-13-7-5-6-12(10-13)18(19,20)21/h3-10H,2,11H2,1H3,(H,23,27)
InChIKey
GEMIPEPZZANXOB-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-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

407.10275 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.110026 191.2
[M+Na]+ 430.091968 200.3
[M-H]- 406.095474 192.7
[M+NH4]+ 425.136573 198.6
[M+K]+ 446.065908 192.7
[M+H-H2O]+ 390.100010 178.4
[M+HCOO]- 452.100951 201.9
[M+CH3COO]- 466.116601 221.4
[M+Na-2H]- 428.077416 190.9
[M]+ 407.10220142 191.1
[M]- 407.10329858 191.1
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.