CID 3850103

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

Structural Information

Molecular Formula
C26H26N4O2S
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C(C=C(C=C3)C)C)COC4=CC=CC=C4
InChI
InChI=1S/C26H26N4O2S/c1-18-9-12-21(13-10-18)27-25(31)17-33-26-29-28-24(16-32-22-7-5-4-6-8-22)30(26)23-14-11-19(2)15-20(23)3/h4-15H,16-17H2,1-3H3,(H,27,31)
InChIKey
DIUCYXVTOYEUMJ-UHFFFAOYSA-N
Compound name
2-[[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.17764 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.18492 211.9
[M+Na]+ 481.16686 227.3
[M+NH4]+ 476.21146 218.3
[M+K]+ 497.14080 218.2
[M-H]- 457.17036 219.2
[M+Na-2H]- 479.15231 222.1
[M]+ 458.17709 216.8
[M]- 458.17819 216.8
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.