CID 514090

Chembl3248957

Structural Information

Molecular Formula

C₂₃H₃₅ClO₄

SMILES

CCC(=O)C(CCCCCCCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)CC

InChI

InChI=1S/C23H35ClO4/c1-4-21(25)19(22(26)5-2)13-11-9-7-6-8-10-12-16-28-23-15-14-18(27-3)17-20(23)24/h14-15,17,19H,4-13,16H2,1-3H3

InChIKey

HCTIWOAYESBBJD-UHFFFAOYSA-N

Compound name

4-[9-(2-chloro-4-methoxyphenoxy)nonyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 410.22238 Da
Monoisotopic Mass: 6.8
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]+	411.22966	202.4
[M+Na]+	433.21160	206.1
[M-H]-	409.21510	204.3
[M+NH4]+	428.25620	214.1
[M+K]+	449.18554	201.3
[M+H-H2O]+	393.21964	195.2
[M+HCOO]-	455.22058	216.2
[M+CH3COO]-	469.23623	227.7
[M+Na-2H]-	431.19705	197.9
[M]+	410.22183	212.9
[M]-	410.22293	212.9

Literature stripe

literature stripe

Patent stripe

patents stripe