CID 514047

4-[6-(2-fluorophenoxy)hexyl]heptane-3,5-dione

Structural Information

Molecular Formula
C19H27FO3
SMILES
CCC(=O)C(CCCCCCOC1=CC=CC=C1F)C(=O)CC
InChI
InChI=1S/C19H27FO3/c1-3-17(21)15(18(22)4-2)11-7-5-6-10-14-23-19-13-9-8-12-16(19)20/h8-9,12-13,15H,3-7,10-11,14H2,1-2H3
InChIKey
LWNJYWUSRZGTCA-UHFFFAOYSA-N
Compound name
4-[6-(2-fluorophenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

322.19443 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.20171 180.2
[M+Na]+ 345.18365 184.0
[M-H]- 321.18715 181.0
[M+NH4]+ 340.22825 194.1
[M+K]+ 361.15759 181.0
[M+H-H2O]+ 305.19169 171.7
[M+HCOO]- 367.19263 198.4
[M+CH3COO]- 381.20828 211.9
[M+Na-2H]- 343.16910 178.0
[M]+ 322.19388 184.0
[M]- 322.19498 184.0
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