CID 5283325

3-octenal

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CCCC/C=C/CC=O

InChI

InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h5-6,8H,2-4,7H2,1H3/b6-5+

InChIKey

WDWAUVJQFVTKEW-AATRIKPKSA-N

Compound name

(E)-oct-3-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 250
Patents: 126.10446 Da
Monoisotopic Mass: 2.2
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]+	127.11174	128.6
[M+Na]+	149.09368	139.5
[M+NH4]+	144.13828	136.7
[M+K]+	165.06762	132.4
[M-H]-	125.09718	128.3
[M+Na-2H]-	147.07913	132.7
[M]+	126.10391	129.9
[M]-	126.10501	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe