CID 514067

Chembl3248930

Structural Information

Molecular Formula

C₁₉H₂₆BrClO₃

SMILES

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

InChI

InChI=1S/C19H26BrClO3/c1-3-17(22)15(18(23)4-2)9-7-5-6-8-12-24-19-11-10-14(20)13-16(19)21/h10-11,13,15H,3-9,12H2,1-2H3

InChIKey

HOHCGUBZRLNIRU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 416.07538 Da
Monoisotopic Mass: 5.9
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]+	417.08266	190.6
[M+Na]+	439.06460	199.3
[M-H]-	415.06810	195.6
[M+NH4]+	434.10920	206.0
[M+K]+	455.03854	185.7
[M+H-H2O]+	399.07264	189.8
[M+HCOO]-	461.07358	203.2
[M+CH3COO]-	475.08923	221.6
[M+Na-2H]-	437.05005	189.4
[M]+	416.07483	215.9
[M]-	416.07593	215.9

Literature stripe

literature stripe

Patent stripe

patents stripe