CID 3862730

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

Structural Information

Molecular Formula
C26H24BrN5O5S
SMILES
CCOC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)COC4=CC=C(C=C4)Br)[N+](=O)[O-]
InChI
InChI=1S/C26H24BrN5O5S/c1-2-36-21-12-13-22(23(14-21)32(34)35)28-25(33)17-38-26-30-29-24(16-37-20-10-8-19(27)9-11-20)31(26)15-18-6-4-3-5-7-18/h3-14H,2,15-17H2,1H3,(H,28,33)
InChIKey
IGATVVSCXINPPU-UHFFFAOYSA-N
Compound name
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.0682 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.07548 220.0
[M+Na]+ 620.05742 225.8
[M-H]- 596.06092 231.1
[M+NH4]+ 615.10202 223.5
[M+K]+ 636.03136 209.0
[M+H-H2O]+ 580.06546 218.5
[M+HCOO]- 642.06640 234.1
[M+CH3COO]- 656.08205 243.9
[M+Na-2H]- 618.04287 223.4
[M]+ 597.06765 242.3
[M]- 597.06875 242.3
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.