CID 3858206

539808-75-8

Structural Information

Molecular Formula
C30H34N4O2S
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)COC4=CC=C(C=C4)C(C)(C)C)C
InChI
InChI=1S/C30H34N4O2S/c1-20-16-21(2)28(22(3)17-20)31-27(35)19-37-29-33-32-26(34(29)24-10-8-7-9-11-24)18-36-25-14-12-23(13-15-25)30(4,5)6/h7-17H,18-19H2,1-6H3,(H,31,35)
InChIKey
RALRABKMJWACOZ-UHFFFAOYSA-N
Compound name
2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.24023 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.24751 230.4
[M+Na]+ 537.22945 244.9
[M+NH4]+ 532.27405 235.9
[M+K]+ 553.20339 236.3
[M-H]- 513.23295 237.1
[M+Na-2H]- 535.21490 239.4
[M]+ 514.23968 235.0
[M]- 514.24078 235.0
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.