CID 5352874

1,5-octadien-3-one

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

CC/C=C/CC(=O)C=C

InChI

InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3/b6-5+

InChIKey

VWYBQOFZVSNDAW-AATRIKPKSA-N

Compound name

(5E)-octa-1,5-dien-3-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 306
Patents: 124.08881 Da
Monoisotopic Mass: 1.9
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]+	125.09609	128.4
[M+Na]+	147.07803	138.9
[M+NH4]+	142.12263	136.0
[M+K]+	163.05197	132.5
[M-H]-	123.08153	127.6
[M+Na-2H]-	145.06348	131.9
[M]+	124.08826	129.4
[M]-	124.08936	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe