CID 1573586

2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-1-(3-methoxyphenyl)ethanone

Structural Information

Molecular Formula
C24H20ClN3O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC(=CC=C3)OC)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H20ClN3O2S/c1-16-6-12-20(13-7-16)28-23(17-8-10-19(25)11-9-17)26-27-24(28)31-15-22(29)18-4-3-5-21(14-18)30-2/h3-14H,15H2,1-2H3
InChIKey
OQZGCLVGEZDUQW-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.09647 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.10375 206.9
[M+Na]+ 472.08569 224.8
[M+NH4]+ 467.13029 214.4
[M+K]+ 488.05963 214.7
[M-H]- 448.08919 214.1
[M+Na-2H]- 470.07114 217.7
[M]+ 449.09592 212.5
[M]- 449.09702 212.5
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.