CID 4340574

720667-81-2

Structural Information

Molecular Formula
C28H30N4OS
SMILES
CCC(C)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C28H30N4OS/c1-3-21(2)24-14-16-25(17-15-24)29-27(33)20-34-28-31-30-26(18-22-10-6-4-7-11-22)32(28)19-23-12-8-5-9-13-23/h4-17,21H,3,18-20H2,1-2H3,(H,29,33)
InChIKey
FEORDMKAJWGLGF-UHFFFAOYSA-N
Compound name
N-(4-butan-2-ylphenyl)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.21402 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.22130 215.3
[M+Na]+ 493.20324 220.3
[M-H]- 469.20674 223.7
[M+NH4]+ 488.24784 220.7
[M+K]+ 509.17718 211.9
[M+H-H2O]+ 453.21128 203.3
[M+HCOO]- 515.21222 229.0
[M+CH3COO]- 529.22787 222.0
[M+Na-2H]- 491.18869 212.4
[M]+ 470.21347 218.3
[M]- 470.21457 218.3
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.