CID 86950

17094-34-7

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

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

InChI

InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3

InChIKey

VUYNTIDSHCJIKF-UHFFFAOYSA-N

Compound name

ethyl 4,4-dimethyl-3-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 821
Patents: 172.10994 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]+	173.117216	138.0
[M+Na]+	195.099158	144.8
[M-H]-	171.102664	138.5
[M+NH4]+	190.143763	158.7
[M+K]+	211.073098	145.4
[M+H-H2O]+	155.107200	133.9
[M+HCOO]-	217.108141	158.6
[M+CH3COO]-	231.123791	181.0
[M+Na-2H]-	193.084606	142.0
[M]+	172.10939142	141.6
[M]-	172.11048858	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe