CID 102465

Tert-amyl peroxy-2-ethylhexanoate

Structural Information

Molecular Formula

C₁₃H₂₆O₃

SMILES

CCCCC(CC)C(=O)OOC(C)(C)CC

InChI

InChI=1S/C13H26O3/c1-6-9-10-11(7-2)12(14)15-16-13(4,5)8-3/h11H,6-10H2,1-5H3

InChIKey

IFXDUNDBQDXPQZ-UHFFFAOYSA-N

Compound name

2-methylbutan-2-yl 2-ethylhexaneperoxoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8355
Patents: 230.1882 Da
Monoisotopic Mass: 4.5
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]+	231.195476	158.6
[M+Na]+	253.177418	163.3
[M-H]-	229.180924	158.2
[M+NH4]+	248.222023	176.9
[M+K]+	269.151358	163.5
[M+H-H2O]+	213.185460	153.5
[M+HCOO]-	275.186401	177.6
[M+CH3COO]-	289.202051	194.6
[M+Na-2H]-	251.162866	160.3
[M]+	230.18765142	164.4
[M]-	230.18874858	164.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe