CID 514309

4-[6-(1,3-benzodioxol-5-yl)hexyl]heptane-3,5-dione

Structural Information

Molecular Formula
C20H28O4
SMILES
CCC(=O)C(CCCCCCC1=CC2=C(C=C1)OCO2)C(=O)CC
InChI
InChI=1S/C20H28O4/c1-3-17(21)16(18(22)4-2)10-8-6-5-7-9-15-11-12-19-20(13-15)24-14-23-19/h11-13,16H,3-10,14H2,1-2H3
InChIKey
WWPHAJMTNMYHTP-UHFFFAOYSA-N
Compound name
4-[6-(1,3-benzodioxol-5-yl)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

332.19876 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 186.2
[M+Na]+ 355.18798 189.7
[M-H]- 331.19148 190.3
[M+NH4]+ 350.23258 199.8
[M+K]+ 371.16192 188.9
[M+H-H2O]+ 315.19602 179.5
[M+HCOO]- 377.19696 202.4
[M+CH3COO]- 391.21261 212.4
[M+Na-2H]- 353.17343 185.4
[M]+ 332.19821 192.0
[M]- 332.19931 192.0
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.