CID 991306

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

Structural Information

Molecular Formula
C24H20ClN3O3S
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C24H20ClN3O3S/c1-30-20-11-3-16(4-12-20)22(29)15-32-24-27-26-23(17-5-13-21(31-2)14-6-17)28(24)19-9-7-18(25)8-10-19/h3-14H,15H2,1-2H3
InChIKey
QZHBEUSCCLJRFN-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.0914 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.09868 209.1
[M+Na]+ 488.08062 218.8
[M-H]- 464.08412 218.8
[M+NH4]+ 483.12522 216.3
[M+K]+ 504.05456 211.2
[M+H-H2O]+ 448.08866 198.1
[M+HCOO]- 510.08960 219.8
[M+CH3COO]- 524.10525 218.0
[M+Na-2H]- 486.06607 206.4
[M]+ 465.09085 217.7
[M]- 465.09195 217.7
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.