CID 21156093

72939-68-5

Structural Information

Molecular Formula

C₁₃H₂₆O₂

SMILES

CCCC(=O)OCCC(C)CC(C)(C)C

InChI

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

InChIKey

HUSIKNOPTGNAOC-UHFFFAOYSA-N

Compound name

3,5,5-trimethylhexyl butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.19328 Da
Monoisotopic Mass: 4.4
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

No patent data available for this compound.