CID 4586831

618441-20-6

Structural Information

Molecular Formula
C23H16ClF3N4OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3Cl)C4=CC(=CC=C4)C(F)(F)F
InChI
InChI=1S/C23H16ClF3N4OS/c24-18-11-4-5-12-19(18)28-20(32)14-33-22-30-29-21(31(22)17-9-2-1-3-10-17)15-7-6-8-16(13-15)23(25,26)27/h1-13H,14H2,(H,28,32)
InChIKey
ZJAHVWCDPFZHCW-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-[[4-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]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 206.2
[M+Na]+ 511.05776 218.1
[M+NH4]+ 506.10236 210.6
[M+K]+ 527.03170 210.5
[M-H]- 487.06126 208.0
[M+Na-2H]- 509.04321 214.4
[M]+ 488.06799 208.9
[M]- 488.06909 208.9
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.