CID 1890683

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

Structural Information

Molecular Formula
C23H17Cl3N4O2S
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NC4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C23H17Cl3N4O2S/c1-32-17-11-5-14(6-12-17)22-28-29-23(30(22)16-9-7-15(24)8-10-16)33-13-20(31)27-21-18(25)3-2-4-19(21)26/h2-12H,13H2,1H3,(H,27,31)
InChIKey
OATUMNIAASSKGN-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.0138 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.02108 220.7
[M+Na]+ 541.00302 238.2
[M+NH4]+ 536.04762 227.7
[M+K]+ 556.97696 227.4
[M-H]- 517.00652 227.3
[M+Na-2H]- 538.98847 230.0
[M]+ 518.01325 226.5
[M]- 518.01435 226.5
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.