CID 74379

P-tert-butylperbenzoic acid

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)OO

InChI

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

InChIKey

TZAJCDOWOPBMKD-UHFFFAOYSA-N

Compound name

4-tert-butylbenzenecarboperoxoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 127
Patents: 194.0943 Da
Monoisotopic Mass: 3.7
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	141.5
[M+Na]+	217.083518	149.2
[M-H]-	193.087024	144.3
[M+NH4]+	212.128123	160.7
[M+K]+	233.057458	147.9
[M+H-H2O]+	177.091560	136.5
[M+HCOO]-	239.092501	162.4
[M+CH3COO]-	253.108151	180.9
[M+Na-2H]-	215.068966	147.1
[M]+	194.09375142	143.1
[M]-	194.09484858	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe