CID 3685227

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

Structural Information

Molecular Formula
C28H23BrN4O2S
SMILES
C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)NC3=CC=CC4=CC=CC=C43)COC5=CC=C(C=C5)Br
InChI
InChI=1S/C28H23BrN4O2S/c29-22-13-15-23(16-14-22)35-18-26-31-32-28(33(26)17-20-7-2-1-3-8-20)36-19-27(34)30-25-12-6-10-21-9-4-5-11-24(21)25/h1-16H,17-19H2,(H,30,34)
InChIKey
XEMURXGXXDVTBX-UHFFFAOYSA-N
Compound name
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.0725 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.07978 215.5
[M+Na]+ 581.06172 225.6
[M-H]- 557.06522 227.5
[M+NH4]+ 576.10632 222.8
[M+K]+ 597.03566 211.4
[M+H-H2O]+ 541.06976 211.6
[M+HCOO]- 603.07070 229.5
[M+CH3COO]- 617.08635 224.9
[M+Na-2H]- 579.04717 218.7
[M]+ 558.07195 238.7
[M]- 558.07305 238.7
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.