CID 119804

4-hydroperoxy-4-methylpentan-2-one

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

2
Annotation Hits: 0
References: 124
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]+	133.08592	127.0
[M+Na]+	155.06786	136.0
[M+NH4]+	150.11246	133.7
[M+K]+	171.04180	132.9
[M-H]-	131.07136	124.4
[M+Na-2H]-	153.05331	129.6
[M]+	132.07809	127.3
[M]-	132.07919	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe