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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	461.137706	203.0
[M+Na]+	483.119648	211.8
[M-H]-	459.123154	216.5
[M+NH4]+	478.164253	211.0
[M+K]+	499.093588	213.1
[M+H-H2O]+	443.127690	195.9
[M+HCOO]-	505.128631	218.0
[M+CH3COO]-	519.144281	213.7
[M+Na-2H]-	481.105096	202.0
[M]+	460.12988142	215.7
[M]-	460.13097858	215.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.