CID 514331

Chembl3274139

Structural Information

Molecular Formula

C₂₀H₂₉ClO₃

SMILES

CCC(=O)C(CCCCCCC1=C(C=C(C=C1)Cl)OC)C(=O)CC

InChI

InChI=1S/C20H29ClO3/c1-4-18(22)17(19(23)5-2)11-9-7-6-8-10-15-12-13-16(21)14-20(15)24-3/h12-14,17H,4-11H2,1-3H3

InChIKey

WTSHTAGAYBAENY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 352.1805 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]+	353.18778	185.9
[M+Na]+	375.16972	191.0
[M-H]-	351.17322	188.3
[M+NH4]+	370.21432	200.0
[M+K]+	391.14366	186.3
[M+H-H2O]+	335.17776	179.5
[M+HCOO]-	397.17870	200.4
[M+CH3COO]-	411.19435	217.0
[M+Na-2H]-	373.15517	182.9
[M]+	352.17995	193.8
[M]-	352.18105	193.8

Literature stripe

literature stripe

Patent stripe

patents stripe