CID 4989985

2-({4-benzyl-5-[(4-bromophenoxy)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-(2,4,6-trichlorophenyl)acetamide

Structural Information

Molecular Formula
C24H18BrCl3N4O2S
SMILES
C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3Cl)Cl)Cl)COC4=CC=C(C=C4)Br
InChI
InChI=1S/C24H18BrCl3N4O2S/c25-16-6-8-18(9-7-16)34-13-21-30-31-24(32(21)12-15-4-2-1-3-5-15)35-14-22(33)29-23-19(27)10-17(26)11-20(23)28/h1-11H,12-14H2,(H,29,33)
InChIKey
YYWJVCOKLFIBSU-UHFFFAOYSA-N
Compound name
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.93994 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.94722 211.2
[M+Na]+ 632.92916 223.9
[M-H]- 608.93266 221.4
[M+NH4]+ 627.97376 218.4
[M+K]+ 648.90310 208.7
[M+H-H2O]+ 592.93720 208.3
[M+HCOO]- 654.93814 211.5
[M+CH3COO]- 668.95379 220.4
[M+Na-2H]- 630.91461 210.2
[M]+ 609.93939 237.2
[M]- 609.94049 237.2
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.