CID 6480449

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

Structural Information

Molecular Formula
C21H21ClN2O6S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC3(OCCO3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H21ClN2O6S/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
SNILRBRJXCLSSI-UHFFFAOYSA-N
Compound name
2-[[2-(4-chlorophenyl)-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

464.08087 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.08815 203.8
[M+Na]+ 487.07009 213.9
[M-H]- 463.07359 217.4
[M+NH4]+ 482.11469 212.7
[M+K]+ 503.04403 213.5
[M+H-H2O]+ 447.07813 197.1
[M+HCOO]- 509.07907 214.2
[M+CH3COO]- 523.09472 214.6
[M+Na-2H]- 485.05554 202.3
[M]+ 464.08032 216.8
[M]- 464.08142 216.8
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.