CID 3827315

539808-41-8

Structural Information

Molecular Formula
C29H32N4O2S
SMILES
CCCC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=C(C=C(C=C4C)C)C
InChI
InChI=1S/C29H32N4O2S/c1-5-9-23-12-14-25(15-13-23)35-18-26-31-32-29(33(26)24-10-7-6-8-11-24)36-19-27(34)30-28-21(3)16-20(2)17-22(28)4/h6-8,10-17H,5,9,18-19H2,1-4H3,(H,30,34)
InChIKey
ZODSYBZKNXYVIL-UHFFFAOYSA-N
Compound name
2-[[4-phenyl-5-[(4-propylphenoxy)methyl]-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

500.2246 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.23188 225.2
[M+Na]+ 523.21382 232.2
[M-H]- 499.21732 234.4
[M+NH4]+ 518.25842 230.1
[M+K]+ 539.18776 223.8
[M+H-H2O]+ 483.22186 213.2
[M+HCOO]- 545.22280 239.5
[M+CH3COO]- 559.23845 232.2
[M+Na-2H]- 521.19927 220.7
[M]+ 500.22405 231.6
[M]- 500.22515 231.6
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.