CID 3760965

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

Structural Information

Molecular Formula
C26H26N4O2S
SMILES
CCOC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C(C=CC(=C3)C)C)C4=CC=CC=C4
InChI
InChI=1S/C26H26N4O2S/c1-4-32-22-14-12-21(13-15-22)27-24(31)17-33-26-29-28-25(20-8-6-5-7-9-20)30(26)23-16-18(2)10-11-19(23)3/h5-16H,4,17H2,1-3H3,(H,27,31)
InChIKey
WVUODVXLJGATJV-UHFFFAOYSA-N
Compound name
2-[[4-(2,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.17764 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.18492 212.2
[M+Na]+ 481.16686 219.9
[M-H]- 457.17036 221.7
[M+NH4]+ 476.21146 218.6
[M+K]+ 497.14080 212.0
[M+H-H2O]+ 441.17490 200.6
[M+HCOO]- 503.17584 227.7
[M+CH3COO]- 517.19149 220.3
[M+Na-2H]- 479.15231 209.8
[M]+ 458.17709 217.3
[M]- 458.17819 217.3
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.