CID 4036318

2-{[5-(2-chlorophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n-[3-(trifluoromethyl)phenyl]acetamide

Structural Information

Molecular Formula
C23H16ClF3N4OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC(=C3)C(F)(F)F)C4=CC=CC=C4Cl
InChI
InChI=1S/C23H16ClF3N4OS/c24-19-12-5-4-11-18(19)21-29-30-22(31(21)17-9-2-1-3-10-17)33-14-20(32)28-16-8-6-7-15(13-16)23(25,26)27/h1-13H,14H2,(H,28,32)
InChIKey
IZBDYGQBDFNPPY-UHFFFAOYSA-N
Compound name
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.06854 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.07582 209.6
[M+Na]+ 511.05776 219.1
[M-H]- 487.06126 215.2
[M+NH4]+ 506.10236 215.5
[M+K]+ 527.03170 209.2
[M+H-H2O]+ 471.06580 196.2
[M+HCOO]- 533.06674 216.6
[M+CH3COO]- 547.08239 216.8
[M+Na-2H]- 509.04321 208.2
[M]+ 488.06799 211.0
[M]- 488.06909 211.0
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.