CID 4352539

2-[(4-butyl-5-phenyl-4h-1,2,4-triazol-3-yl)sulfanyl]-n-(2-methoxy-5-methylphenyl)acetamide

Structural Information

Molecular Formula
C22H26N4O2S
SMILES
CCCCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)C)OC)C3=CC=CC=C3
InChI
InChI=1S/C22H26N4O2S/c1-4-5-13-26-21(17-9-7-6-8-10-17)24-25-22(26)29-15-20(27)23-18-14-16(2)11-12-19(18)28-3/h6-12,14H,4-5,13,15H2,1-3H3,(H,23,27)
InChIKey
CATAKLIHJSLCLK-UHFFFAOYSA-N
Compound name
2-[(4-butyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.17764 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.18492 200.1
[M+Na]+ 433.16686 213.1
[M+NH4]+ 428.21146 206.0
[M+K]+ 449.14080 205.1
[M-H]- 409.17036 204.6
[M+Na-2H]- 431.15231 207.5
[M]+ 410.17709 203.6
[M]- 410.17819 203.6
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.