CID 9543006

Octyl hydroperoxide

Structural Information

Molecular Formula

C₈H₁₈O₂

SMILES

CCCCCCCCOO

InChI

InChI=1S/C8H18O2/c1-2-3-4-5-6-7-8-10-9/h9H,2-8H2,1H3

InChIKey

BESWQAXCVAOXFV-UHFFFAOYSA-N

Compound name

1-hydroperoxyoctane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 244
Patents: 146.13068 Da
Monoisotopic Mass: 3.5
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]+	147.137956	134.7
[M+Na]+	169.119898	140.7
[M-H]-	145.123404	133.2
[M+NH4]+	164.164503	155.7
[M+K]+	185.093838	140.0
[M+H-H2O]+	129.127940	130.0
[M+HCOO]-	191.128881	156.9
[M+CH3COO]-	205.144531	174.5
[M+Na-2H]-	167.105346	140.3
[M]+	146.13013142	137.8
[M]-	146.13122858	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe