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]+ 353.10198 176.6
[M+Na]+ 375.08392 184.7
[M-H]- 351.08742 191.5
[M+NH4]+ 370.12852 189.8
[M+K]+ 391.05786 186.1
[M+H-H2O]+ 335.09196 174.9
[M+HCOO]- 397.09290 193.0
[M+CH3COO]- 411.10855 189.1
[M+Na-2H]- 373.06937 177.2
[M]+ 352.09415 181.4
[M]- 352.09525 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.