CID 4678573

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

Structural Information

Molecular Formula
C26H25BrN4O2S
SMILES
CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)COC4=CC=C(C=C4)Br)C
InChI
InChI=1S/C26H25BrN4O2S/c1-18-7-6-10-23(19(18)2)28-25(32)17-34-26-30-29-24(16-33-22-13-11-21(27)12-14-22)31(26)15-20-8-4-3-5-9-20/h3-14H,15-17H2,1-2H3,(H,28,32)
InChIKey
SPIXKBYOWFJOBR-UHFFFAOYSA-N
Compound name
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.08813 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.09541 211.1
[M+Na]+ 559.07735 221.1
[M-H]- 535.08085 222.6
[M+NH4]+ 554.12195 218.9
[M+K]+ 575.05129 206.7
[M+H-H2O]+ 519.08539 207.1
[M+HCOO]- 581.08633 224.8
[M+CH3COO]- 595.10198 220.9
[M+Na-2H]- 557.06280 210.9
[M]+ 536.08758 234.4
[M]- 536.08868 234.4
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.