CID 61019

Tert-butyl peroxyacetate

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

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

InChI

InChI=1S/C6H12O3/c1-5(7)8-9-6(2,3)4/h1-4H3

InChIKey

SWAXTRYEYUTSAP-UHFFFAOYSA-N

Compound name

tert-butyl ethaneperoxoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 46689
Patents: 132.07864 Da
Monoisotopic Mass: 1.1
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	126.0
[M+Na]+	155.067858	133.9
[M-H]-	131.071364	126.8
[M+NH4]+	150.112463	148.4
[M+K]+	171.041798	135.5
[M+H-H2O]+	115.075900	122.2
[M+HCOO]-	177.076841	148.3
[M+CH3COO]-	191.092491	172.0
[M+Na-2H]-	153.053306	132.7
[M]+	132.07809142	129.8
[M]-	132.07918858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe