CID 3517204

618439-56-8

Structural Information

Molecular Formula
C25H22N4O3S
SMILES
C1COC2=C(O1)C=CC(=C2)N3C(=NN=C3SCC(=O)NC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C25H22N4O3S/c30-24(26-19-9-5-2-6-10-19)17-33-25-28-27-23(15-18-7-3-1-4-8-18)29(25)20-11-12-21-22(16-20)32-14-13-31-21/h1-12,16H,13-15,17H2,(H,26,30)
InChIKey
ASPHQYGXFLIJFX-UHFFFAOYSA-N
Compound name
2-[[5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.14127 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.14855 205.9
[M+Na]+ 481.13049 221.4
[M+NH4]+ 476.17509 212.8
[M+K]+ 497.10443 213.2
[M-H]- 457.13399 215.9
[M+Na-2H]- 479.11594 214.9
[M]+ 458.14072 211.5
[M]- 458.14182 211.5
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.