CID 89292914

872802-98-7

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCC(CC)C(=O)CC(=O)C(CC)CC

InChI

InChI=1S/C13H24O2/c1-5-10(6-2)12(14)9-13(15)11(7-3)8-4/h10-11H,5-9H2,1-4H3

InChIKey

MFELLNQJMHCAKI-UHFFFAOYSA-N

Compound name

3,7-diethylnonane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 848
Patents: 212.17763 Da
Monoisotopic Mass: 3.3
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]+	213.18491	154.6
[M+Na]+	235.16685	158.7
[M-H]-	211.17035	154.1
[M+NH4]+	230.21145	173.3
[M+K]+	251.14079	158.3
[M+H-H2O]+	195.17489	149.3
[M+HCOO]-	257.17583	173.1
[M+CH3COO]-	271.19148	193.9
[M+Na-2H]-	233.15230	153.1
[M]+	212.17708	157.5
[M]-	212.17818	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe