CID 86017

Bis(2-methylvaleryl) peroxide

Structural Information

Molecular Formula

C₁₂H₂₂O₄

SMILES

CCCC(C)C(=O)OOC(=O)C(C)CCC

InChI

InChI=1S/C12H22O4/c1-5-7-9(3)11(13)15-16-12(14)10(4)8-6-2/h9-10H,5-8H2,1-4H3

InChIKey

RNXKQMBYNVOCNC-UHFFFAOYSA-N

Compound name

2-methylpentanoyl 2-methylpentaneperoxoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 157
Patents: 230.15181 Da
Monoisotopic Mass: 4.1
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]+	231.159086	156.3
[M+Na]+	253.141028	161.0
[M-H]-	229.144534	156.0
[M+NH4]+	248.185633	174.4
[M+K]+	269.114968	161.9
[M+H-H2O]+	213.149070	150.9
[M+HCOO]-	275.150011	175.7
[M+CH3COO]-	289.165661	192.8
[M+Na-2H]-	251.126476	155.4
[M]+	230.15126142	161.6
[M]-	230.15235858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe