CID 1856436

2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,6-dichlorophenyl)acetamide

Structural Information

Molecular Formula
C27H26Cl2N4O2S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NC4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C27H26Cl2N4O2S/c1-27(2,3)18-10-8-17(9-11-18)25-31-32-26(33(25)19-12-14-20(35-4)15-13-19)36-16-23(34)30-24-21(28)6-5-7-22(24)29/h5-15H,16H2,1-4H3,(H,30,34)
InChIKey
BRDAOFQLRTUDGK-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.11536 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.12264 229.1
[M+Na]+ 563.10458 238.0
[M-H]- 539.10808 238.2
[M+NH4]+ 558.14918 234.1
[M+K]+ 579.07852 229.4
[M+H-H2O]+ 523.11262 218.4
[M+HCOO]- 585.11356 232.9
[M+CH3COO]- 599.12921 235.9
[M+Na-2H]- 561.09003 225.6
[M]+ 540.11481 237.8
[M]- 540.11591 237.8
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.