CID 10103941

2985-36-6

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

CCOC(=O)C(CC(C)C)C(=O)O

InChI

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

InChIKey

QLDRWYAZMWIZFZ-UHFFFAOYSA-N

Compound name

2-ethoxycarbonyl-4-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 144
Patents: 188.10486 Da
Monoisotopic Mass: 1.9
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	142.8
[M+Na]+	211.09408	150.0
[M+NH4]+	206.13868	148.0
[M+K]+	227.06802	147.9
[M-H]-	187.09758	139.3
[M+Na-2H]-	209.07953	143.0
[M]+	188.10431	142.3
[M]-	188.10541	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe