CID 1313857

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

Structural Information

Molecular Formula
C26H26N4O2S
SMILES
CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)COC4=CC=CC=C4
InChI
InChI=1S/C26H26N4O2S/c1-2-20-13-15-22(16-14-20)27-25(31)19-33-26-29-28-24(18-32-23-11-7-4-8-12-23)30(26)17-21-9-5-3-6-10-21/h3-16H,2,17-19H2,1H3,(H,27,31)
InChIKey
KNXDWMWFMKWIBI-UHFFFAOYSA-N
Compound name
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.17764 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.18492 210.1
[M+Na]+ 481.16686 216.0
[M-H]- 457.17036 218.7
[M+NH4]+ 476.21146 215.9
[M+K]+ 497.14080 208.2
[M+H-H2O]+ 441.17490 198.0
[M+HCOO]- 503.17584 225.6
[M+CH3COO]- 517.19149 217.5
[M+Na-2H]- 479.15231 209.2
[M]+ 458.17709 214.2
[M]- 458.17819 214.2
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.