CID 89213

Ethyl 3-ethoxyisobutyrate

Structural Information

Molecular Formula

C₈H₁₆O₃

SMILES

CCOCC(C)C(=O)OCC

InChI

InChI=1S/C8H16O3/c1-4-10-6-7(3)8(9)11-5-2/h7H,4-6H2,1-3H3

InChIKey

DPBFTBZRGJZMOJ-UHFFFAOYSA-N

Compound name

ethyl 3-ethoxy-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 309
Patents: 160.10994 Da
Monoisotopic Mass: 1.2
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]+	161.117216	136.2
[M+Na]+	183.099158	142.5
[M-H]-	159.102664	136.4
[M+NH4]+	178.143763	157.2
[M+K]+	199.073098	143.6
[M+H-H2O]+	143.107200	131.3
[M+HCOO]-	205.108141	158.4
[M+CH3COO]-	219.123791	179.3
[M+Na-2H]-	181.084606	139.8
[M]+	160.10939142	140.6
[M]-	160.11048858	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe