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: 1
Patents: 394.15674 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe