CID 1170229

335400-05-0

Structural Information

Molecular Formula
C26H26N4OS
SMILES
CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C26H26N4OS/c1-2-20-13-15-23(16-14-20)27-25(31)19-32-26-29-28-24(17-21-9-5-3-6-10-21)30(26)18-22-11-7-4-8-12-22/h3-16H,2,17-19H2,1H3,(H,27,31)
InChIKey
NZQDEHVVDAHUCW-UHFFFAOYSA-N
Compound name
2-[(4,5-dibenzyl-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

442.18274 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.19002 207.2
[M+Na]+ 465.17196 213.6
[M-H]- 441.17546 215.9
[M+NH4]+ 460.21656 213.9
[M+K]+ 481.14590 204.9
[M+H-H2O]+ 425.18000 195.3
[M+HCOO]- 487.18094 222.6
[M+CH3COO]- 501.19659 214.9
[M+Na-2H]- 463.15741 206.2
[M]+ 442.18219 210.1
[M]- 442.18329 210.1
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.