CID 3496179

N-(2,4-dimethylphenyl)-2-({4-phenyl-5-[(4-propylphenoxy)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)acetamide

Structural Information

Molecular Formula
C28H30N4O2S
SMILES
CCCC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=C(C=C(C=C4)C)C
InChI
InChI=1S/C28H30N4O2S/c1-4-8-22-12-14-24(15-13-22)34-18-26-30-31-28(32(26)23-9-6-5-7-10-23)35-19-27(33)29-25-16-11-20(2)17-21(25)3/h5-7,9-17H,4,8,18-19H2,1-3H3,(H,29,33)
InChIKey
BOSVFYOFIBQXGR-UHFFFAOYSA-N
Compound name
N-(2,4-dimethylphenyl)-2-[[4-phenyl-5-[(4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.20895 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.21623 220.5
[M+Na]+ 509.19817 235.5
[M+NH4]+ 504.24277 226.5
[M+K]+ 525.17211 225.9
[M-H]- 485.20167 227.7
[M+Na-2H]- 507.18362 230.1
[M]+ 486.20840 225.2
[M]- 486.20950 225.2
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.