CID 2844745

2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C18H16N2O6
SMILES
COC1=C(C(=C(C=C1)C2=NN=C(O2)C3=CC4=C(C=C3)OCO4)OC)OC
InChI
InChI=1S/C18H16N2O6/c1-21-13-7-5-11(15(22-2)16(13)23-3)18-20-19-17(26-18)10-4-6-12-14(8-10)25-9-24-12/h4-8H,9H2,1-3H3
InChIKey
NRDNEFCILIAVTL-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

356.10083 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10811 178.6
[M+Na]+ 379.09005 189.0
[M-H]- 355.09355 190.1
[M+NH4]+ 374.13465 189.4
[M+K]+ 395.06399 189.9
[M+H-H2O]+ 339.09809 171.1
[M+HCOO]- 401.09903 198.3
[M+CH3COO]- 415.11468 191.2
[M+Na-2H]- 377.07550 181.1
[M]+ 356.10028 188.7
[M]- 356.10138 188.7
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.