CID 6480446

2-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C21H21FN2O6S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC3(OCCO3)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H21FN2O6S/c1-25-16-10-13(11-17(26-2)18(16)27-3)19-23-24-20(30-19)31-12-21(28-8-9-29-21)14-4-6-15(22)7-5-14/h4-7,10-11H,8-9,12H2,1-3H3
InChIKey
JGAVACHZJWLJNL-UHFFFAOYSA-N
Compound name
2-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.11044 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.11772 199.3
[M+Na]+ 471.09966 209.0
[M-H]- 447.10316 211.7
[M+NH4]+ 466.14426 207.9
[M+K]+ 487.07360 209.3
[M+H-H2O]+ 431.10770 191.5
[M+HCOO]- 493.10864 213.4
[M+CH3COO]- 507.12429 210.0
[M+Na-2H]- 469.08511 197.8
[M]+ 448.10989 209.5
[M]- 448.11099 209.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.