CID 111555

2-(hexyloxy)ethyl pivalate

Structural Information

Molecular Formula

C₁₃H₂₆O₃

SMILES

CCCCCCOCCOC(=O)C(C)(C)C

InChI

InChI=1S/C13H26O3/c1-5-6-7-8-9-15-10-11-16-12(14)13(2,3)4/h5-11H2,1-4H3

InChIKey

YSKDJKMFKJVKLA-UHFFFAOYSA-N

Compound name

2-hexoxyethyl 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 230.1882 Da
Monoisotopic Mass: 3.7
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]+	231.19548	159.0
[M+Na]+	253.17742	164.1
[M-H]-	229.18092	158.6
[M+NH4]+	248.22202	177.5
[M+K]+	269.15136	163.7
[M+H-H2O]+	213.18546	153.9
[M+HCOO]-	275.18640	179.0
[M+CH3COO]-	289.20205	193.1
[M+Na-2H]-	251.16287	162.0
[M]+	230.18765	165.5
[M]-	230.18875	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe