CID 514051

Chembl3248914

Structural Information

Molecular Formula

C₁₉H₂₆ClFO₃

SMILES

CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)F)Cl)C(=O)CC

InChI

InChI=1S/C19H26ClFO3/c1-3-17(22)15(18(23)4-2)9-7-5-6-8-12-24-19-11-10-14(21)13-16(19)20/h10-11,13,15H,3-9,12H2,1-2H3

InChIKey

BOSAETRIXCCQQN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 356.15546 Da
Monoisotopic Mass: 5.3
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]+	357.16274	183.8
[M+Na]+	379.14468	189.4
[M-H]-	355.14818	185.0
[M+NH4]+	374.18928	197.7
[M+K]+	395.11862	184.4
[M+H-H2O]+	339.15272	176.6
[M+HCOO]-	401.15366	197.7
[M+CH3COO]-	415.16931	216.7
[M+Na-2H]-	377.13013	180.8
[M]+	356.15491	190.3
[M]-	356.15601	190.3

Literature stripe

literature stripe

Patent stripe

patents stripe