CID 86573629

2-(1,3-benzodioxol-5-yl)ethyl 5-hydroxy-4-oxo-pentanoate

Structural Information

Molecular Formula
C14H16O6
SMILES
C1OC2=C(O1)C=C(C=C2)CCOC(=O)CCC(=O)CO
InChI
InChI=1S/C14H16O6/c15-8-11(16)2-4-14(17)18-6-5-10-1-3-12-13(7-10)20-9-19-12/h1,3,7,15H,2,4-6,8-9H2
InChIKey
BGSCODDRMOQJEU-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)ethyl 5-hydroxy-4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.0947 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.10198 162.1
[M+Na]+ 303.08392 167.9
[M-H]- 279.08742 166.0
[M+NH4]+ 298.12852 177.1
[M+K]+ 319.05786 168.4
[M+H-H2O]+ 263.09196 156.3
[M+HCOO]- 325.09290 180.4
[M+CH3COO]- 339.10855 194.9
[M+Na-2H]- 301.06937 165.9
[M]+ 280.09415 167.6
[M]- 280.09525 167.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.