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]+ 466.098676 209.1
[M+Na]+ 488.080618 218.8
[M-H]- 464.084124 218.8
[M+NH4]+ 483.125223 216.3
[M+K]+ 504.054558 211.2
[M+H-H2O]+ 448.088660 198.1
[M+HCOO]- 510.089601 219.8
[M+CH3COO]- 524.105251 218.0
[M+Na-2H]- 486.066066 206.4
[M]+ 465.09085142 217.7
[M]- 465.09194858 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.