CID 1156943

482639-74-7

Structural Information

Molecular Formula
C18H16F3N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC=NC=C3
InChI
InChI=1S/C18H16F3N5OS/c1-2-26-16(12-6-8-22-9-7-12)24-25-17(26)28-11-15(27)23-14-5-3-4-13(10-14)18(19,20)21/h3-10H,2,11H2,1H3,(H,23,27)
InChIKey
DUSAREBNDWWCEV-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-4-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]+ 408.11003 191.2
[M+Na]+ 430.09197 200.3
[M-H]- 406.09547 192.7
[M+NH4]+ 425.13657 198.6
[M+K]+ 446.06591 192.7
[M+H-H2O]+ 390.10001 178.4
[M+HCOO]- 452.10095 201.9
[M+CH3COO]- 466.11660 221.4
[M+Na-2H]- 428.07742 190.9
[M]+ 407.10220 191.1
[M]- 407.10330 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.