CID 11586419

2,4-diethylglutaric acid

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

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

InChI

InChI=1S/C9H16O4/c1-3-6(8(10)11)5-7(4-2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)

InChIKey

CEAKZVDHZILFGK-UHFFFAOYSA-N

Compound name

2,4-diethylpentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 616
Patents: 188.10486 Da
Monoisotopic Mass: 1.6
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]+	189.11214	143.4
[M+Na]+	211.09408	148.2
[M-H]-	187.09758	140.6
[M+NH4]+	206.13868	161.4
[M+K]+	227.06802	147.9
[M+H-H2O]+	171.10212	138.7
[M+HCOO]-	233.10306	160.6
[M+CH3COO]-	247.11871	180.7
[M+Na-2H]-	209.07953	142.8
[M]+	188.10431	143.8
[M]-	188.10541	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe