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 204.9
[M+Na]+ 475.07662 214.9
[M-H]- 451.08012 213.2
[M+NH4]+ 470.12122 212.6
[M+K]+ 491.05056 205.3
[M+H-H2O]+ 435.08466 193.2
[M+HCOO]- 497.08560 215.5
[M+CH3COO]- 511.10125 213.5
[M+Na-2H]- 473.06207 202.7
[M]+ 452.08685 209.1
[M]- 452.08795 209.1
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.