CID 5362996

4-oxo-2e-octenal

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CCCCC(=O)/C=C/C=O

InChI

InChI=1S/C8H12O2/c1-2-3-5-8(10)6-4-7-9/h4,6-7H,2-3,5H2,1H3/b6-4+

InChIKey

KKCMFNUPOSVKRS-GQCTYLIASA-N

Compound name

(E)-4-oxooct-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 83
Patents: 140.08372 Da
Monoisotopic Mass: 1.0
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]+	141.09100	129.6
[M+Na]+	163.07294	136.8
[M-H]-	139.07644	129.8
[M+NH4]+	158.11754	151.4
[M+K]+	179.04688	135.7
[M+H-H2O]+	123.08098	125.1
[M+HCOO]-	185.08192	152.9
[M+CH3COO]-	199.09757	174.6
[M+Na-2H]-	161.05839	134.6
[M]+	140.08317	131.8
[M]-	140.08427	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe