CID 3573206

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

Structural Information

Molecular Formula
C26H26N4O2S
SMILES
CC1=CC(=C(C=C1)C)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)COC4=CC=CC=C4
InChI
InChI=1S/C26H26N4O2S/c1-19-13-14-20(2)23(15-19)27-25(31)18-33-26-29-28-24(17-32-22-11-7-4-8-12-22)30(26)16-21-9-5-3-6-10-21/h3-15H,16-18H2,1-2H3,(H,27,31)
InChIKey
INRHJSOUZFUNRH-UHFFFAOYSA-N
Compound name
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.17764 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.18492 211.2
[M+Na]+ 481.16686 218.0
[M-H]- 457.17036 220.3
[M+NH4]+ 476.21146 217.3
[M+K]+ 497.14080 210.2
[M+H-H2O]+ 441.17490 199.4
[M+HCOO]- 503.17584 226.7
[M+CH3COO]- 517.19149 219.0
[M+Na-2H]- 479.15231 209.6
[M]+ 458.17709 215.8
[M]- 458.17819 215.8
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.