CID 105355

Dodecanediperoxoic acid

Structural Information

Molecular Formula

C₁₂H₂₂O₆

SMILES

C(CCCCCC(=O)OO)CCCCC(=O)OO

InChI

InChI=1S/C12H22O6/c13-11(17-15)9-7-5-3-1-2-4-6-8-10-12(14)18-16/h15-16H,1-10H2

InChIKey

JHUXOSATQXGREM-UHFFFAOYSA-N

Compound name

dodecanediperoxoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 6944
Patents: 262.14163 Da
Monoisotopic Mass: 2.9
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]+	263.148906	162.0
[M+Na]+	285.130848	165.8
[M-H]-	261.134354	158.3
[M+NH4]+	280.175453	177.0
[M+K]+	301.104788	164.9
[M+H-H2O]+	245.138890	155.9
[M+HCOO]-	307.139831	180.6
[M+CH3COO]-	321.155481	190.7
[M+Na-2H]-	283.116296	162.5
[M]+	262.14108142	167.6
[M]-	262.14217858	167.6

Literature stripe

literature stripe

Patent stripe

patents stripe