CID 12978

Peroxide, bis(1-oxononyl)

Structural Information

Molecular Formula

C₁₈H₃₄O₄

SMILES

CCCCCCCCC(=O)OOC(=O)CCCCCCCC

InChI

InChI=1S/C18H34O4/c1-3-5-7-9-11-13-15-17(19)21-22-18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3

InChIKey

FEZFGASTIQVZSC-UHFFFAOYSA-N

Compound name

nonanoyl nonaneperoxoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 895
Patents: 314.2457 Da
Monoisotopic Mass: 7.3
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]+	315.252976	184.0
[M+Na]+	337.234918	186.6
[M-H]-	313.238424	182.3
[M+NH4]+	332.279523	198.8
[M+K]+	353.208858	184.9
[M+H-H2O]+	297.242960	177.1
[M+HCOO]-	359.243901	203.3
[M+CH3COO]-	373.259551	208.9
[M+Na-2H]-	335.220366	182.3
[M]+	314.24515142	192.8
[M]-	314.24624858	192.8

Literature stripe

literature stripe

Patent stripe

patents stripe