CID 514073

Chembl3248936

Structural Information

Molecular Formula
C19H23F5O3
SMILES
CCC(=O)C(CCCCCCOC1=C(C(=C(C(=C1F)F)F)F)F)C(=O)CC
InChI
InChI=1S/C19H23F5O3/c1-3-12(25)11(13(26)4-2)9-7-5-6-8-10-27-19-17(23)15(21)14(20)16(22)18(19)24/h11H,3-10H2,1-2H3
InChIKey
AXGCPRTXZQZHBQ-UHFFFAOYSA-N
Compound name
4-[6-(2,3,4,5,6-pentafluorophenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.15674 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16402 188.5
[M+Na]+ 417.14596 196.1
[M-H]- 393.14946 185.1
[M+NH4]+ 412.19056 200.2
[M+K]+ 433.11990 191.5
[M+H-H2O]+ 377.15400 177.1
[M+HCOO]- 439.15494 202.2
[M+CH3COO]- 453.17059 227.6
[M+Na-2H]- 415.13141 181.3
[M]+ 394.15619 188.8
[M]- 394.15729 188.8
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.