CID 1264891

566188-43-0

Structural Information

Molecular Formula
C17H14ClF3N4OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)C3=CC=CS3
InChI
InChI=1S/C17H14ClF3N4OS2/c1-2-25-15(13-4-3-7-27-13)23-24-16(25)28-9-14(26)22-10-5-6-12(18)11(8-10)17(19,20)21/h3-8H,2,9H2,1H3,(H,22,26)
InChIKey
VNGFICMAVCWLGG-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.02496 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.03224 194.0
[M+Na]+ 469.01418 202.9
[M+NH4]+ 464.05878 198.3
[M+K]+ 484.98812 197.0
[M-H]- 445.01768 193.2
[M+Na-2H]- 466.99963 198.2
[M]+ 446.02441 195.8
[M]- 446.02551 195.8
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.