CID 1887983

2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,4-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=C(C=C4)Cl)Cl
InChI
InChI=1S/C23H17Cl3N4O2S/c1-32-18-9-2-14(3-10-18)22-28-29-23(30(22)17-7-4-15(24)5-8-17)33-13-21(31)27-20-11-6-16(25)12-19(20)26/h2-12H,13H2,1H3,(H,27,31)
InChIKey
MLMLIAQXPGPFBA-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-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 214.0
[M+Na]+ 541.00302 224.1
[M-H]- 517.00652 221.9
[M+NH4]+ 536.04762 220.0
[M+K]+ 556.97696 215.7
[M+H-H2O]+ 501.01106 203.8
[M+HCOO]- 563.01200 215.3
[M+CH3COO]- 577.02765 221.3
[M+Na-2H]- 538.98847 210.4
[M]+ 518.01325 222.2
[M]- 518.01435 222.2
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.