CID 5321147

(3e)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylene)tetrahydrofuran-2-one

Structural Information

Molecular Formula
C20H16O6
SMILES
C1C(/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)O1)CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+
InChIKey
CMJGAYUQSLJSCR-GIDUJCDVSA-N
Compound name
(3E)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.0947 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.101976 176.6
[M+Na]+ 375.083918 184.7
[M-H]- 351.087424 191.5
[M+NH4]+ 370.128523 189.8
[M+K]+ 391.057858 186.1
[M+H-H2O]+ 335.091960 174.9
[M+HCOO]- 397.092901 193.0
[M+CH3COO]- 411.108551 189.1
[M+Na-2H]- 373.069366 177.2
[M]+ 352.09415142 181.4
[M]- 352.09524858 181.4
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.