CID 12449854

26394-04-7

Structural Information

Molecular Formula

C₁₀H₂₀O₃

SMILES

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

InChI

InChI=1S/C10H20O3/c1-8(11)7-10(5,6)13-12-9(2,3)4/h7H2,1-6H3

InChIKey

ODEURDFKGFSFKX-UHFFFAOYSA-N

Compound name

4-tert-butylperoxy-4-methylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 439
Patents: 188.14125 Da
Monoisotopic Mass: 1.4
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]+	189.148526	143.2
[M+Na]+	211.130468	149.9
[M-H]-	187.133974	143.7
[M+NH4]+	206.175073	163.5
[M+K]+	227.104408	150.8
[M+H-H2O]+	171.138510	139.4
[M+HCOO]-	233.139451	162.7
[M+CH3COO]-	247.155101	185.2
[M+Na-2H]-	209.115916	148.9
[M]+	188.14070142	148.1
[M]-	188.14179858	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe