CID 3710360

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

Structural Information

Molecular Formula
C29H32N4O2S
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(C)(C)C)C
InChI
InChI=1S/C29H32N4O2S/c1-19-7-16-25(20(2)17-19)30-26(34)18-36-28-32-31-27(21-8-10-22(11-9-21)29(3,4)5)33(28)23-12-14-24(35-6)15-13-23/h7-17H,18H2,1-6H3,(H,30,34)
InChIKey
XKUKKRRYMNYANB-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.2246 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.23188 226.7
[M+Na]+ 523.21382 234.0
[M-H]- 499.21732 236.4
[M+NH4]+ 518.25842 231.8
[M+K]+ 539.18776 226.5
[M+H-H2O]+ 483.22186 215.4
[M+HCOO]- 545.22280 239.5
[M+CH3COO]- 559.23845 244.5
[M+Na-2H]- 521.19927 223.3
[M]+ 500.22405 232.5
[M]- 500.22515 232.5
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.