CID 514065

Chembl3248928

Structural Information

Molecular Formula

C₂₀H₂₉BrO₄

SMILES

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

InChI

InChI=1S/C20H29BrO4/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

GTITYVWOJXBJNI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 412.1249 Da
Monoisotopic Mass: 5.3
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]+	413.13218	193.6
[M+Na]+	435.11412	200.6
[M-H]-	411.11762	198.2
[M+NH4]+	430.15872	207.9
[M+K]+	451.08806	189.3
[M+H-H2O]+	395.12216	191.4
[M+HCOO]-	457.12310	210.1
[M+CH3COO]-	471.13875	222.9
[M+Na-2H]-	433.09957	192.0
[M]+	412.12435	218.5
[M]-	412.12545	218.5

Literature stripe

literature stripe

Patent stripe

patents stripe