CID 514326

4-[6-(3-fluorophenyl)hexyl]heptane-3,5-dione

Structural Information

Molecular Formula
C19H27FO2
SMILES
CCC(=O)C(CCCCCCC1=CC(=CC=C1)F)C(=O)CC
InChI
InChI=1S/C19H27FO2/c1-3-18(21)17(19(22)4-2)13-8-6-5-7-10-15-11-9-12-16(20)14-15/h9,11-12,14,17H,3-8,10,13H2,1-2H3
InChIKey
UEWFDHDDXXBJNQ-UHFFFAOYSA-N
Compound name
4-[6-(3-fluorophenyl)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.1995 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.20678 177.0
[M+Na]+ 329.18872 180.9
[M-H]- 305.19222 177.9
[M+NH4]+ 324.23332 191.7
[M+K]+ 345.16266 177.3
[M+H-H2O]+ 289.19676 168.8
[M+HCOO]- 351.19770 195.0
[M+CH3COO]- 365.21335 210.0
[M+Na-2H]- 327.17417 174.8
[M]+ 306.19895 179.4
[M]- 306.20005 179.4
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.