CID 14090320

Ethyl 5,5-dimethyl-4-oxohexanoate

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CCOC(=O)CCC(=O)C(C)(C)C

InChI

InChI=1S/C10H18O3/c1-5-13-9(12)7-6-8(11)10(2,3)4/h5-7H2,1-4H3

InChIKey

FUCPUODHDLBLAU-UHFFFAOYSA-N

Compound name

ethyl 5,5-dimethyl-4-oxohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 186.1256 Da
Monoisotopic Mass: 1.5
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]+	187.13288	143.5
[M+Na]+	209.11482	152.0
[M+NH4]+	204.15942	149.6
[M+K]+	225.08876	148.4
[M-H]-	185.11832	140.9
[M+Na-2H]-	207.10027	145.2
[M]+	186.12505	143.7
[M]-	186.12615	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe