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 206.3
[M+Na]+ 481.13049 212.6
[M-H]- 457.13399 216.8
[M+NH4]+ 476.17509 210.2
[M+K]+ 497.10443 207.8
[M+H-H2O]+ 441.13853 195.1
[M+HCOO]- 503.13947 217.9
[M+CH3COO]- 517.15512 213.9
[M+Na-2H]- 479.11594 207.6
[M]+ 458.14072 208.7
[M]- 458.14182 208.7
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.