CID 5283332

2-octenedial

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C(CCC=O)C/C=C/C=O

InChI

InChI=1S/C8H12O2/c9-7-5-3-1-2-4-6-8-10/h3,5,7-8H,1-2,4,6H2/b5-3+

InChIKey

DZYVOBZUVXUJJG-HWKANZROSA-N

Compound name

(E)-oct-2-enedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 140.08372 Da
Monoisotopic Mass: 0.8
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	129.2
[M+Na]+	163.07294	136.6
[M-H]-	139.07644	129.3
[M+NH4]+	158.11754	151.0
[M+K]+	179.04688	135.1
[M+H-H2O]+	123.08098	124.6
[M+HCOO]-	185.08192	153.5
[M+CH3COO]-	199.09757	173.8
[M+Na-2H]-	161.05839	135.5
[M]+	140.08317	132.0
[M]-	140.08427	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe