CID 6435432

4-hydroperoxy-2-nonenal

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

CCCCCC(/C=C/C=O)OO

InChI

InChI=1S/C9H16O3/c1-2-3-4-6-9(12-11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+

InChIKey

TVNYLRYVAZWBEH-FNORWQNLSA-N

Compound name

(E)-4-hydroperoxynon-2-enal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 13
References: 18
Patents: 172.10994 Da
Monoisotopic Mass: 1.7
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]+	173.117216	139.8
[M+Na]+	195.099158	145.8
[M-H]-	171.102664	138.2
[M+NH4]+	190.143763	159.5
[M+K]+	211.073098	144.5
[M+H-H2O]+	155.107200	134.9
[M+HCOO]-	217.108141	161.3
[M+CH3COO]-	231.123791	177.8
[M+Na-2H]-	193.084606	143.6
[M]+	172.10939142	142.6
[M]-	172.11048858	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe