CID 3349205

862105-52-0

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]+ 395.190016 195.9
[M+Na]+ 417.171958 202.7
[M-H]- 393.175464 201.8
[M+NH4]+ 412.216563 205.3
[M+K]+ 433.145898 195.5
[M+H-H2O]+ 377.180000 185.2
[M+HCOO]- 439.180941 211.4
[M+CH3COO]- 453.196591 222.7
[M+Na-2H]- 415.157406 194.3
[M]+ 394.18219142 200.2
[M]- 394.18328858 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.