CID 57449683

3-(oxan-4-yl)propanal

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

C1COCCC1CCC=O

InChI

InChI=1S/C8H14O2/c9-5-1-2-8-3-6-10-7-4-8/h5,8H,1-4,6-7H2

InChIKey

MPQGHLGJSCIVNS-UHFFFAOYSA-N

Compound name

3-(oxan-4-yl)propanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 142.09938 Da
Monoisotopic Mass: 0.6
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]+	143.10666	130.5
[M+Na]+	165.08860	141.4
[M+NH4]+	160.13320	139.2
[M+K]+	181.06254	135.4
[M-H]-	141.09210	133.5
[M+Na-2H]-	163.07405	135.4
[M]+	142.09883	132.7
[M]-	142.09993	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe