CID 57351224

58853-83-1

Structural Information

Molecular Formula

C₁₄H₂₂O₂

SMILES

CCCCCCCCOOC1=CC=CC=C1

InChI

InChI=1S/C14H22O2/c1-2-3-4-5-6-10-13-15-16-14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3

InChIKey

HOYQQUOMVQAWQH-UHFFFAOYSA-N

Compound name

octylperoxybenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 15
Patents: 222.16199 Da
Monoisotopic Mass: 5.4
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]+	223.16927	153.6
[M+Na]+	245.15121	158.8
[M-H]-	221.15471	156.2
[M+NH4]+	240.19581	171.9
[M+K]+	261.12515	156.7
[M+H-H2O]+	205.15925	146.7
[M+HCOO]-	267.16019	177.0
[M+CH3COO]-	281.17584	190.5
[M+Na-2H]-	243.13666	159.1
[M]+	222.16144	158.3
[M]-	222.16254	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe