CID 1991581

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

Structural Information

Molecular Formula
C29H32N4O2S
SMILES
CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C29H32N4O2S/c1-6-20-7-13-23(14-8-20)30-26(34)19-36-28-32-31-27(21-9-11-22(12-10-21)29(2,3)4)33(28)24-15-17-25(35-5)18-16-24/h7-18H,6,19H2,1-5H3,(H,30,34)
InChIKey
LKQMWHAIBYJMCY-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)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 226.0
[M+Na]+ 523.21382 232.6
[M-H]- 499.21732 235.3
[M+NH4]+ 518.25842 230.8
[M+K]+ 539.18776 224.9
[M+H-H2O]+ 483.22186 214.5
[M+HCOO]- 545.22280 238.9
[M+CH3COO]- 559.23845 243.2
[M+Na-2H]- 521.19927 223.4
[M]+ 500.22405 231.4
[M]- 500.22515 231.4
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.