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

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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 231.8
[M+Na]+ 555.20362 245.4
[M+NH4]+ 550.24822 236.3
[M+K]+ 571.17756 238.3
[M-H]- 531.20712 237.6
[M+Na-2H]- 553.18907 240.3
[M]+ 532.21385 236.0
[M]- 532.21495 236.0
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.