CID 3024116

Ethyl dimethylhexanoate

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CCCCC(C)(C)C(=O)OCC

InChI

InChI=1S/C10H20O2/c1-5-7-8-10(3,4)9(11)12-6-2/h5-8H2,1-4H3

InChIKey

LFKWULYOKKJLPP-UHFFFAOYSA-N

Compound name

ethyl 2,2-dimethylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 134
Patents: 172.14633 Da
Monoisotopic Mass: 3.3
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]+	173.15361	141.7
[M+Na]+	195.13555	148.0
[M-H]-	171.13905	141.8
[M+NH4]+	190.18015	162.5
[M+K]+	211.10949	147.9
[M+H-H2O]+	155.14359	137.4
[M+HCOO]-	217.14453	162.4
[M+CH3COO]-	231.16018	182.8
[M+Na-2H]-	193.12100	146.2
[M]+	172.14578	145.6
[M]-	172.14688	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe