CID 1593316

2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,6-dimethylphenyl)acetamide

Structural Information

Molecular Formula
C25H23ClN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=CC=C3C)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H23ClN4OS/c1-16-7-13-21(14-8-16)30-24(19-9-11-20(26)12-10-19)28-29-25(30)32-15-22(31)27-23-17(2)5-4-6-18(23)3/h4-14H,15H2,1-3H3,(H,27,31)
InChIKey
SHOSTRFVGPANSM-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1281 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.13538 212.9
[M+Na]+ 485.11732 230.2
[M+NH4]+ 480.16192 220.3
[M+K]+ 501.09126 219.8
[M-H]- 461.12082 220.8
[M+Na-2H]- 483.10277 223.3
[M]+ 462.12755 218.6
[M]- 462.12865 218.6
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.