CID 11966

Tert-butyl peroxybenzoate

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

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

InChI

InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3

InChIKey

GJBRNHKUVLOCEB-UHFFFAOYSA-N

Compound name

tert-butyl benzenecarboperoxoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 19
References: 119221
Patents: 194.0943 Da
Monoisotopic Mass: 2.8
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]+	195.101576	141.8
[M+Na]+	217.083518	148.9
[M-H]-	193.087024	145.5
[M+NH4]+	212.128123	161.4
[M+K]+	233.057458	148.5
[M+H-H2O]+	177.091560	136.2
[M+HCOO]-	239.092501	164.1
[M+CH3COO]-	253.108151	182.3
[M+Na-2H]-	215.068966	148.5
[M]+	194.09375142	144.9
[M]-	194.09484858	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe