CID 79852

Tert-butyl phenoxyperoxyacetate

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

CC(C)(C)OOC(=O)COC1=CC=CC=C1

InChI

InChI=1S/C12H16O4/c1-12(2,3)16-15-11(13)9-14-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

InChIKey

CQQQFUYNHQOSRI-UHFFFAOYSA-N

Compound name

tert-butyl 2-phenoxyethaneperoxoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 224.10486 Da
Monoisotopic Mass: 2.4
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]+	225.112136	149.6
[M+Na]+	247.094078	156.2
[M-H]-	223.097584	153.1
[M+NH4]+	242.138683	167.9
[M+K]+	263.068018	156.1
[M+H-H2O]+	207.102120	143.6
[M+HCOO]-	269.103061	171.8
[M+CH3COO]-	283.118711	187.4
[M+Na-2H]-	245.079526	155.8
[M]+	224.10431142	154.5
[M]-	224.10540858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe