CID 5147391

539808-82-7

Structural Information

Molecular Formula
C34H34N4O3S
SMILES
CC1=CC=CC=C1N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4)COC5=CC=C(C=C5)C(C)(C)C
InChI
InChI=1S/C34H34N4O3S/c1-24-10-8-9-13-30(24)38-31(22-40-27-18-14-25(15-19-27)34(2,3)4)36-37-33(38)42-23-32(39)35-26-16-20-29(21-17-26)41-28-11-6-5-7-12-28/h5-21H,22-23H2,1-4H3,(H,35,39)
InChIKey
KEVRIFSBXGYIRG-UHFFFAOYSA-N
Compound name
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.23517 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.24245 242.5
[M+Na]+ 601.22439 258.1
[M+NH4]+ 596.26899 247.8
[M+K]+ 617.19833 248.8
[M-H]- 577.22789 251.3
[M+Na-2H]- 599.20984 254.4
[M]+ 578.23462 247.9
[M]- 578.23572 247.9
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.