CID 41782

Arildone

Structural Information

Molecular Formula

C₂₀H₂₉ClO₄

SMILES

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

InChI

InChI=1S/C20H29ClO4/c1-4-18(22)16(19(23)5-2)10-8-6-7-9-13-25-20-12-11-15(24-3)14-17(20)21/h11-12,14,16H,4-10,13H2,1-3H3

InChIKey

DIXRMZGIJNJUGL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 28
References: 1790
Patents: 368.17545 Da
Monoisotopic Mass: 5.2
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]+	369.182726	188.5
[M+Na]+	391.164668	193.5
[M-H]-	367.168174	191.0
[M+NH4]+	386.209273	201.9
[M+K]+	407.138608	189.5
[M+H-H2O]+	351.172710	182.0
[M+HCOO]-	413.173651	203.3
[M+CH3COO]-	427.189301	219.0
[M+Na-2H]-	389.150116	185.7
[M]+	368.17490142	198.0
[M]-	368.17599858	198.0

Literature stripe

literature stripe

Patent stripe

patents stripe