CID 1384946

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

Structural Information

Molecular Formula
C23H18ClN5O3S
SMILES
C1COC2=C(O1)C=CC(=C2)NC(=O)CSC3=NN=C(N3C4=CC=C(C=C4)Cl)C5=CC=NC=C5
InChI
InChI=1S/C23H18ClN5O3S/c24-16-1-4-18(5-2-16)29-22(15-7-9-25-10-8-15)27-28-23(29)33-14-21(30)26-17-3-6-19-20(13-17)32-12-11-31-19/h1-10,13H,11-12,14H2,(H,26,30)
InChIKey
HZQPSBITVGVBMI-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-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

479.08188 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.08916 209.0
[M+Na]+ 502.07110 217.4
[M-H]- 478.07460 218.6
[M+NH4]+ 497.11570 211.8
[M+K]+ 518.04504 211.9
[M+H-H2O]+ 462.07914 197.7
[M+HCOO]- 524.08008 215.1
[M+CH3COO]- 538.09573 216.4
[M+Na-2H]- 500.05655 209.7
[M]+ 479.08133 213.8
[M]- 479.08243 213.8
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.