CID 520470

2,5-dimethylhexane 2,5-dihydroperoxide

Structural Information

Molecular Formula

C₈H₁₈O₄

SMILES

CC(C)(CCC(C)(C)OO)OO

InChI

InChI=1S/C8H18O4/c1-7(2,11-9)5-6-8(3,4)12-10/h9-10H,5-6H2,1-4H3

InChIKey

JGBAASVQPMTVHO-UHFFFAOYSA-N

Compound name

2,5-dihydroperoxy-2,5-dimethylhexane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 12626
Patents: 178.12051 Da
Monoisotopic Mass: 0.9
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]+	179.12779	140.7
[M+Na]+	201.10973	147.0
[M-H]-	177.11323	138.3
[M+NH4]+	196.15433	159.7
[M+K]+	217.08367	147.2
[M+H-H2O]+	161.11777	137.1
[M+HCOO]-	223.11871	158.7
[M+CH3COO]-	237.13436	176.7
[M+Na-2H]-	199.09518	147.4
[M]+	178.11996	143.8
[M]-	178.12106	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe