CID 1968733

618427-30-8

Structural Information

Molecular Formula
C17H14ClF3N6OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)C3=NC=CN=C3
InChI
InChI=1S/C17H14ClF3N6OS/c1-2-27-15(13-8-22-5-6-23-13)25-26-16(27)29-9-14(28)24-10-3-4-12(18)11(7-10)17(19,20)21/h3-8H,2,9H2,1H3,(H,24,28)
InChIKey
GLUAXBGQPUZKIJ-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.05905 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.06633 191.4
[M+Na]+ 465.04827 201.4
[M+NH4]+ 460.09287 194.2
[M+K]+ 481.02221 196.3
[M-H]- 441.05177 189.5
[M+Na-2H]- 463.03372 196.7
[M]+ 442.05850 192.5
[M]- 442.05960 192.5
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.