CID 1418503

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

Structural Information

Molecular Formula
C23H18ClFN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H18ClFN4OS/c1-15-5-11-20(12-6-15)29-22(16-7-9-17(24)10-8-16)27-28-23(29)31-14-21(30)26-19-4-2-3-18(25)13-19/h2-13H,14H2,1H3,(H,26,30)
InChIKey
SCEZUUAAGNGHSE-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.0874 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.09468 205.3
[M+Na]+ 475.07662 221.4
[M+NH4]+ 470.12122 212.1
[M+K]+ 491.05056 211.6
[M-H]- 451.08012 211.5
[M+Na-2H]- 473.06207 215.6
[M]+ 452.08685 210.1
[M]- 452.08795 210.1
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.