CID 1995342

556802-21-2

Structural Information

Molecular Formula
C18H14F6N4OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=CC=CS3
InChI
InChI=1S/C18H14F6N4OS2/c1-2-28-15(13-4-3-5-30-13)26-27-16(28)31-9-14(29)25-12-7-10(17(19,20)21)6-11(8-12)18(22,23)24/h3-8H,2,9H2,1H3,(H,25,29)
InChIKey
IFRYFCXWMYPYEC-UHFFFAOYSA-N
Compound name
N-[3,5-bis(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

480.05133 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.05861 199.1
[M+Na]+ 503.04055 202.9
[M+NH4]+ 498.08515 199.9
[M+K]+ 519.01449 199.1
[M-H]- 479.04405 194.0
[M+Na-2H]- 501.02600 199.8
[M]+ 480.05078 198.3
[M]- 480.05188 198.3
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.