CID 979013

N-benzyl-2-((5-benzyl-4-phenyl-4h-1,2,4-triazol-3-yl)thio)acetamide

Structural Information

Molecular Formula
C24H22N4OS
SMILES
C1=CC=C(C=C1)CC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C24H22N4OS/c29-23(25-17-20-12-6-2-7-13-20)18-30-24-27-26-22(16-19-10-4-1-5-11-19)28(24)21-14-8-3-9-15-21/h1-15H,16-18H2,(H,25,29)
InChIKey
BRPMMBVTVTUNFG-UHFFFAOYSA-N
Compound name
N-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.15143 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.158706 198.0
[M+Na]+ 437.140648 204.5
[M-H]- 413.144154 206.6
[M+NH4]+ 432.185253 205.6
[M+K]+ 453.114588 196.2
[M+H-H2O]+ 397.148690 186.4
[M+HCOO]- 459.149631 214.1
[M+CH3COO]- 473.165281 206.3
[M+Na-2H]- 435.126096 198.7
[M]+ 414.15088142 199.8
[M]- 414.15197858 199.8
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.