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]+ 459.148546 206.3
[M+Na]+ 481.130488 212.6
[M-H]- 457.133994 216.8
[M+NH4]+ 476.175093 210.2
[M+K]+ 497.104428 207.8
[M+H-H2O]+ 441.138530 195.1
[M+HCOO]- 503.139471 217.9
[M+CH3COO]- 517.155121 213.9
[M+Na-2H]- 479.115936 207.6
[M]+ 458.14072142 208.7
[M]- 458.14181858 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.