CID 1608384

2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

Structural Information

Molecular Formula
C25H21ClN4O4S
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NC4=CC5=C(C=C4)OCCO5
InChI
InChI=1S/C25H21ClN4O4S/c1-32-20-9-2-16(3-10-20)24-28-29-25(30(24)19-7-4-17(26)5-8-19)35-15-23(31)27-18-6-11-21-22(14-18)34-13-12-33-21/h2-11,14H,12-13,15H2,1H3,(H,27,31)
InChIKey
MOYWMGNZAXLQJU-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.0972 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.10448 218.0
[M+Na]+ 531.08642 234.4
[M+NH4]+ 526.13102 224.5
[M+K]+ 547.06036 226.1
[M-H]- 507.08992 227.7
[M+Na-2H]- 529.07187 226.0
[M]+ 508.09665 224.0
[M]- 508.09775 224.0
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.