CID 85992

2-ethylhexyl pivalate

Structural Information

Molecular Formula

C₁₃H₂₆O₂

SMILES

CCCCC(CC)COC(=O)C(C)(C)C

InChI

InChI=1S/C13H26O2/c1-6-8-9-11(7-2)10-15-12(14)13(3,4)5/h11H,6-10H2,1-5H3

InChIKey

DGGIWFWLKMKNQZ-UHFFFAOYSA-N

Compound name

2-ethylhexyl 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 32
Patents: 214.19328 Da
Monoisotopic Mass: 4.6
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]+	215.20056	154.8
[M+Na]+	237.18250	163.2
[M+NH4]+	232.22710	161.2
[M+K]+	253.15644	158.4
[M-H]-	213.18600	152.9
[M+Na-2H]-	235.16795	156.3
[M]+	214.19273	155.2
[M]-	214.19383	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe