CID 1863497

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

Structural Information

Molecular Formula
C29H32N4O4S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NC4=CC(=CC(=C4)OC)OC
InChI
InChI=1S/C29H32N4O4S/c1-29(2,3)20-9-7-19(8-10-20)27-31-32-28(33(27)22-11-13-23(35-4)14-12-22)38-18-26(34)30-21-15-24(36-5)17-25(16-21)37-6/h7-17H,18H2,1-6H3,(H,30,34)
InChIKey
BMUZJJRBLJNVMJ-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.2144 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.22168 232.3
[M+Na]+ 555.20362 238.7
[M-H]- 531.20712 241.9
[M+NH4]+ 550.24822 235.7
[M+K]+ 571.17756 232.8
[M+H-H2O]+ 515.21166 220.6
[M+HCOO]- 577.21260 245.3
[M+CH3COO]- 591.22825 248.7
[M+Na-2H]- 553.18907 229.6
[M]+ 532.21385 240.6
[M]- 532.21495 240.6
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.