CID 119804

Methyl isobutyl ketone peroxide

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

CC(=O)CC(C)(C)OO

InChI

InChI=1S/C6H12O3/c1-5(7)4-6(2,3)9-8/h8H,4H2,1-3H3

InChIKey

TVLYPTZVJFAYSU-UHFFFAOYSA-N

Compound name

4-hydroperoxy-4-methylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 145
Patents: 132.07864 Da
Monoisotopic Mass: -0.1
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]+	133.085916	126.7
[M+Na]+	155.067858	134.0
[M-H]-	131.071364	125.9
[M+NH4]+	150.112463	148.1
[M+K]+	171.041798	134.5
[M+H-H2O]+	115.075900	123.0
[M+HCOO]-	177.076841	147.4
[M+CH3COO]-	191.092491	170.6
[M+Na-2H]-	153.053306	132.8
[M]+	132.07809142	128.6
[M]-	132.07918858	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe