CID 514321

Chembl3274129

Structural Information

Molecular Formula

C₂₀H₃₀O₂

SMILES

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

InChI

InChI=1S/C20H30O2/c1-4-19(21)18(20(22)5-2)11-9-7-6-8-10-17-14-12-16(3)13-15-17/h12-15,18H,4-11H2,1-3H3

InChIKey

JLJIGDXOOQGNSP-UHFFFAOYSA-N

Compound name

4-[6-(4-methylphenyl)hexyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 302.22458 Da
Monoisotopic Mass: 5.6
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]+	303.23186	178.5
[M+Na]+	325.21380	181.9
[M-H]-	301.21730	180.6
[M+NH4]+	320.25840	193.5
[M+K]+	341.18774	178.6
[M+H-H2O]+	285.22184	171.2
[M+HCOO]-	347.22278	197.2
[M+CH3COO]-	361.23843	210.3
[M+Na-2H]-	323.19925	176.4
[M]+	302.22403	182.4
[M]-	302.22513	182.4

Literature stripe

literature stripe

Patent stripe

patents stripe