CID 514066

Chembl3248929

Structural Information

Molecular Formula

C₁₉H₂₇ClO₄

SMILES

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

InChI

InChI=1S/C19H27ClO4/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/h10-11,13,15,21H,3-9,12H2,1-2H3

InChIKey

OQZBLYDKNBBFRA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 354.1598 Da
Monoisotopic Mass: 4.9
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]+	355.16708	184.2
[M+Na]+	377.14902	189.2
[M-H]-	353.15252	185.4
[M+NH4]+	372.19362	197.4
[M+K]+	393.12296	184.5
[M+H-H2O]+	337.15706	178.1
[M+HCOO]-	399.15800	197.8
[M+CH3COO]-	413.17365	213.6
[M+Na-2H]-	375.13447	181.4
[M]+	354.15925	191.3
[M]-	354.16035	191.3

Literature stripe

literature stripe

Patent stripe

patents stripe