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

1
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

literature stripe

Patent stripe

patents stripe