CID 514333

Chembl3274141

Structural Information

Molecular Formula

C₁₉H₂₇ClO₃

SMILES

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

InChI

InChI=1S/C19H27ClO3/c1-3-18(22)16(19(23)4-2)10-8-6-5-7-9-14-11-12-15(21)13-17(14)20/h11-13,16,21H,3-10H2,1-2H3

InChIKey

KJPLZJDOVRKPDF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 338.1649 Da
Monoisotopic Mass: 5.5
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]+	339.17218	181.6
[M+Na]+	361.15412	186.7
[M-H]-	337.15762	182.8
[M+NH4]+	356.19872	195.6
[M+K]+	377.12806	181.3
[M+H-H2O]+	321.16216	175.7
[M+HCOO]-	383.16310	195.0
[M+CH3COO]-	397.17875	211.6
[M+Na-2H]-	359.13957	178.6
[M]+	338.16435	187.2
[M]-	338.16545	187.2

Literature stripe

literature stripe

Patent stripe

patents stripe