CID 514040

3,5-heptanedione, 4-[6-(1,3-benzodioxol-5-yloxy)hexyl]-

Structural Information

Molecular Formula
C20H28O5
SMILES
CCC(=O)C(CCCCCCOC1=CC2=C(C=C1)OCO2)C(=O)CC
InChI
InChI=1S/C20H28O5/c1-3-17(21)16(18(22)4-2)9-7-5-6-8-12-23-15-10-11-19-20(13-15)25-14-24-19/h10-11,13,16H,3-9,12,14H2,1-2H3
InChIKey
VMIFGSFGNJUUEZ-UHFFFAOYSA-N
Compound name
4-[6-(1,3-benzodioxol-5-yloxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

348.19366 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 188.7
[M+Na]+ 371.18288 192.1
[M-H]- 347.18638 192.8
[M+NH4]+ 366.22748 201.5
[M+K]+ 387.15682 191.9
[M+H-H2O]+ 331.19092 181.9
[M+HCOO]- 393.19186 205.1
[M+CH3COO]- 407.20751 214.5
[M+Na-2H]- 369.16833 188.2
[M]+ 348.19311 196.0
[M]- 348.19421 196.0
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