CID 6480452

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

Structural Information

Molecular Formula
C19H17ClN2O4S
SMILES
COC1=CC=C(C=C1)C2=NN=C(O2)SCC3(OCCO3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H17ClN2O4S/c1-23-16-8-2-13(3-9-16)17-21-22-18(26-17)27-12-19(24-10-11-25-19)14-4-6-15(20)7-5-14/h2-9H,10-12H2,1H3
InChIKey
KMWCYULEBCCBTG-UHFFFAOYSA-N
Compound name
2-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.05975 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.06703 190.1
[M+Na]+ 427.04897 200.2
[M-H]- 403.05247 203.2
[M+NH4]+ 422.09357 201.2
[M+K]+ 443.02291 198.8
[M+H-H2O]+ 387.05701 183.2
[M+HCOO]- 449.05795 200.9
[M+CH3COO]- 463.07360 201.4
[M+Na-2H]- 425.03442 189.8
[M]+ 404.05920 198.8
[M]- 404.06030 198.8
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.