CID 3349205

N-(4-butylphenyl)-2-[(4-ethyl-5-phenyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetamide

Structural Information

Molecular Formula
C22H26N4OS
SMILES
CCCCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC)C3=CC=CC=C3
InChI
InChI=1S/C22H26N4OS/c1-3-5-9-17-12-14-19(15-13-17)23-20(27)16-28-22-25-24-21(26(22)4-2)18-10-7-6-8-11-18/h6-8,10-15H,3-5,9,16H2,1-2H3,(H,23,27)
InChIKey
PWELPDRCQHNJCN-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.18274 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.19002 195.9
[M+Na]+ 417.17196 202.7
[M-H]- 393.17546 201.8
[M+NH4]+ 412.21656 205.3
[M+K]+ 433.14590 195.5
[M+H-H2O]+ 377.18000 185.2
[M+HCOO]- 439.18094 211.4
[M+CH3COO]- 453.19659 222.7
[M+Na-2H]- 415.15741 194.3
[M]+ 394.18219 200.2
[M]- 394.18329 200.2
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.