CID 137720

3-methoxypropanal

Structural Information

Molecular Formula

C₄H₈O₂

SMILES

COCCC=O

InChI

InChI=1S/C4H8O2/c1-6-4-2-3-5/h3H,2,4H2,1H3

InChIKey

OXGJKCALURPRCN-UHFFFAOYSA-N

Compound name

3-methoxypropanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1545
Patents: 88.05243 Da
Monoisotopic Mass: -0.5
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]+	89.059706	114.4
[M+Na]+	111.04165	125.5
[M+NH4]+	106.08625	122.7
[M+K]+	127.01559	120.0
[M-H]-	87.045154	113.9
[M+Na-2H]-	109.02710	119.1
[M]+	88.051881	115.6
[M]-	88.052979	115.6

Literature stripe

literature stripe

Patent stripe

patents stripe