CID 1990076

578698-76-7

Structural Information

Molecular Formula
C19H14F6N4OS2
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=CC=CS3
InChI
InChI=1S/C19H14F6N4OS2/c1-2-5-29-16(14-4-3-6-31-14)27-28-17(29)32-10-15(30)26-13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h2-4,6-9H,1,5,10H2,(H,26,30)
InChIKey
GMXHVKPWANGSBO-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-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

492.05133 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.05861 203.2
[M+Na]+ 515.04055 214.4
[M-H]- 491.04405 203.2
[M+NH4]+ 510.08515 211.4
[M+K]+ 531.01449 205.5
[M+H-H2O]+ 475.04859 190.9
[M+HCOO]- 537.04953 207.9
[M+CH3COO]- 551.06518 233.0
[M+Na-2H]- 513.02600 198.6
[M]+ 492.05078 202.7
[M]- 492.05188 202.7
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.