CID 2060077

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

Structural Information

Molecular Formula
C26H26N4OS
SMILES
CC1=CC(=C(C=C1)C)N2C(=NN=C2SCC(=O)NC3=CC=CC(=C3C)C)C4=CC=CC=C4
InChI
InChI=1S/C26H26N4OS/c1-17-13-14-19(3)23(15-17)30-25(21-10-6-5-7-11-21)28-29-26(30)32-16-24(31)27-22-12-8-9-18(2)20(22)4/h5-15H,16H2,1-4H3,(H,27,31)
InChIKey
ZUKSXUVIEBLACN-UHFFFAOYSA-N
Compound name
N-(2,3-dimethylphenyl)-2-[[4-(2,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.18274 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.19002 210.0
[M+Na]+ 465.17196 218.9
[M-H]- 441.17546 219.9
[M+NH4]+ 460.21656 217.5
[M+K]+ 481.14590 210.3
[M+H-H2O]+ 425.18000 198.7
[M+HCOO]- 487.18094 225.2
[M+CH3COO]- 501.19659 218.6
[M+Na-2H]- 463.15741 206.6
[M]+ 442.18219 214.2
[M]- 442.18329 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.