CID 83282

Butyl perbenzoate

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

CCCCOOC(=O)C1=CC=CC=C1

InChI

InChI=1S/C11H14O3/c1-2-3-9-13-14-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

InChIKey

UPIWXMRIPODGLE-UHFFFAOYSA-N

Compound name

butyl benzenecarboperoxoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 10384
Patents: 194.0943 Da
Monoisotopic Mass: 3.1
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]+	195.101576	142.1
[M+Na]+	217.083518	148.6
[M-H]-	193.087024	145.4
[M+NH4]+	212.128123	161.4
[M+K]+	233.057458	147.7
[M+H-H2O]+	177.091560	135.8
[M+HCOO]-	239.092501	165.9
[M+CH3COO]-	253.108151	182.7
[M+Na-2H]-	215.068966	148.0
[M]+	194.09375142	145.6
[M]-	194.09484858	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe