CID 1986379

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

Structural Information

Molecular Formula
C25H23ClN4OS
SMILES
CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H23ClN4OS/c1-3-18-6-12-21(13-7-18)27-23(31)16-32-25-29-28-24(19-8-10-20(26)11-9-19)30(25)22-14-4-17(2)5-15-22/h4-15H,3,16H2,1-2H3,(H,27,31)
InChIKey
HBLSKIFIHXGACC-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1281 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.13538 211.9
[M+Na]+ 485.11732 228.9
[M+NH4]+ 480.16192 219.3
[M+K]+ 501.09126 218.4
[M-H]- 461.12082 219.7
[M+Na-2H]- 483.10277 222.6
[M]+ 462.12755 217.5
[M]- 462.12865 217.5
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.