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]+ 415.15871 198.0
[M+Na]+ 437.14065 204.5
[M-H]- 413.14415 206.6
[M+NH4]+ 432.18525 205.6
[M+K]+ 453.11459 196.2
[M+H-H2O]+ 397.14869 186.4
[M+HCOO]- 459.14963 214.1
[M+CH3COO]- 473.16528 206.3
[M+Na-2H]- 435.12610 198.7
[M]+ 414.15088 199.8
[M]- 414.15198 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.