CID 5283330

5,7-octadienal

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

C=C/C=C/CCCC=O

InChI

InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h2-4,8H,1,5-7H2/b4-3+

InChIKey

DAGXMELQLQNAGN-ONEGZZNKSA-N

Compound name

(5E)-octa-5,7-dienal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 124.08881 Da
Monoisotopic Mass: 1.8
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]+	125.09609	126.0
[M+Na]+	147.07803	133.5
[M-H]-	123.08153	126.2
[M+NH4]+	142.12263	148.5
[M+K]+	163.05197	131.6
[M+H-H2O]+	107.08607	121.7
[M+HCOO]-	169.08701	150.1
[M+CH3COO]-	183.10266	171.9
[M+Na-2H]-	145.06348	132.4
[M]+	124.08826	127.5
[M]-	124.08936	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe