CID 1229622

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

Structural Information

Molecular Formula
C20H20N2O5S
SMILES
COC1=CC=C(C=C1)C2=NN=C(O2)SCC3(OCCO3)C4=CC(=CC=C4)OC
InChI
InChI=1S/C20H20N2O5S/c1-23-16-8-6-14(7-9-16)18-21-22-19(27-18)28-13-20(25-10-11-26-20)15-4-3-5-17(12-15)24-2/h3-9,12H,10-11,13H2,1-2H3
InChIKey
YKZKBSQCLVCCNS-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-5-[[2-(3-methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.10928 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11656 189.0
[M+Na]+ 423.09850 197.9
[M-H]- 399.10200 202.1
[M+NH4]+ 418.14310 199.3
[M+K]+ 439.07244 198.2
[M+H-H2O]+ 383.10654 181.9
[M+HCOO]- 445.10748 204.4
[M+CH3COO]- 459.12313 200.3
[M+Na-2H]- 421.08395 189.3
[M]+ 400.10873 197.5
[M]- 400.10983 197.5
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.