CID 3845707

2-{[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(4-phenoxyphenyl)acetamide

Structural Information

Molecular Formula
C31H28N4O3S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4)COC5=CC=CC=C5)C
InChI
InChI=1S/C31H28N4O3S/c1-22-13-18-28(23(2)19-22)35-29(20-37-25-9-5-3-6-10-25)33-34-31(35)39-21-30(36)32-24-14-16-27(17-15-24)38-26-11-7-4-8-12-26/h3-19H,20-21H2,1-2H3,(H,32,36)
InChIKey
KHPFZUFKUAYRMC-UHFFFAOYSA-N
Compound name
2-[[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-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

536.18823 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.19551 229.8
[M+Na]+ 559.17745 235.8
[M-H]- 535.18095 241.6
[M+NH4]+ 554.22205 232.0
[M+K]+ 575.15139 227.6
[M+H-H2O]+ 519.18549 216.5
[M+HCOO]- 581.18643 244.7
[M+CH3COO]- 595.20208 236.1
[M+Na-2H]- 557.16290 227.7
[M]+ 536.18768 234.6
[M]- 536.18878 234.6
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.