CID 6480445

2-{[(2-phenyl-1,3-dioxolan-2-yl)methyl]sulfanyl}-5-[3,4,5-tris(methyloxy)phenyl]-1,3,4-oxadiazole

Structural Information

Molecular Formula
C21H22N2O6S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC3(OCCO3)C4=CC=CC=C4
InChI
InChI=1S/C21H22N2O6S/c1-24-16-11-14(12-17(25-2)18(16)26-3)19-22-23-20(29-19)30-13-21(27-9-10-28-21)15-7-5-4-6-8-15/h4-8,11-12H,9-10,13H2,1-3H3
InChIKey
QEZJXBJOFQPLSQ-UHFFFAOYSA-N
Compound name
2-[(2-phenyl-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

430.11984 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.12712 196.1
[M+Na]+ 453.10906 205.0
[M-H]- 429.11256 209.5
[M+NH4]+ 448.15366 205.3
[M+K]+ 469.08300 205.8
[M+H-H2O]+ 413.11710 189.0
[M+HCOO]- 475.11804 211.3
[M+CH3COO]- 489.13369 207.1
[M+Na-2H]- 451.09451 195.8
[M]+ 430.11929 206.7
[M]- 430.12039 206.7
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.