CID 6480450

Mls000545107

Structural Information

Molecular Formula
C22H24N2O7S
SMILES
COC1=CC=CC(=C1)C2(OCCO2)CSC3=NN=C(O3)C4=CC(=C(C(=C4)OC)OC)OC
InChI
InChI=1S/C22H24N2O7S/c1-25-16-7-5-6-15(12-16)22(29-8-9-30-22)13-32-21-24-23-20(31-21)14-10-17(26-2)19(28-4)18(11-14)27-3/h5-7,10-12H,8-9,13H2,1-4H3
InChIKey
MCANDKQIEDNXFO-UHFFFAOYSA-N
Compound name
2-[[2-(3-methoxyphenyl)-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

7
References

0
Patents

460.13043 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.13771 203.0
[M+Na]+ 483.11965 211.8
[M-H]- 459.12315 216.5
[M+NH4]+ 478.16425 211.0
[M+K]+ 499.09359 213.1
[M+H-H2O]+ 443.12769 195.9
[M+HCOO]- 505.12863 218.0
[M+CH3COO]- 519.14428 213.7
[M+Na-2H]- 481.10510 202.0
[M]+ 460.12988 215.7
[M]- 460.13098 215.7
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.