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 195.4
[M+Na]+ 465.04827 206.2
[M-H]- 441.05177 196.1
[M+NH4]+ 460.09287 201.2
[M+K]+ 481.02221 197.4
[M+H-H2O]+ 425.05631 182.5
[M+HCOO]- 487.05725 200.4
[M+CH3COO]- 501.07290 225.9
[M+Na-2H]- 463.03372 194.5
[M]+ 442.05850 197.8
[M]- 442.05960 197.8
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.