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 199.0
[M+Na]+ 503.04055 210.4
[M-H]- 479.04405 199.2
[M+NH4]+ 498.08515 207.7
[M+K]+ 519.01449 202.2
[M+H-H2O]+ 463.04859 186.9
[M+HCOO]- 525.04953 203.9
[M+CH3COO]- 539.06518 231.0
[M+Na-2H]- 501.02600 194.9
[M]+ 480.05078 198.9
[M]- 480.05188 198.9
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.