CID 1388697

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

Structural Information

Molecular Formula
C25H22ClN3O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC(=C(C=C3)OC)OC)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H22ClN3O3S/c1-16-4-11-20(12-5-16)29-24(17-6-9-19(26)10-7-17)27-28-25(29)33-15-21(30)18-8-13-22(31-2)23(14-18)32-3/h4-14H,15H2,1-3H3
InChIKey
STJPKUMZFFSHOG-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.10703 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.11431 215.0
[M+Na]+ 502.09625 232.5
[M+NH4]+ 497.14085 221.7
[M+K]+ 518.07019 222.9
[M-H]- 478.09975 221.8
[M+Na-2H]- 500.08170 224.8
[M]+ 479.10648 220.4
[M]- 479.10758 220.4
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.