CID 29398

3,3-dimethoxypropanal

Structural Information

Molecular Formula

C₅H₁₀O₃

SMILES

COC(CC=O)OC

InChI

InChI=1S/C5H10O3/c1-7-5(8-2)3-4-6/h4-5H,3H2,1-2H3

InChIKey

KXVQJIFNPZJOTG-UHFFFAOYSA-N

Compound name

3,3-dimethoxypropanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 95
Patents: 118.062996 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]+	119.07027	121.6
[M+Na]+	141.05221	129.3
[M-H]-	117.05572	122.2
[M+NH4]+	136.09682	144.2
[M+K]+	157.02615	130.7
[M+H-H2O]+	101.06026	117.2
[M+HCOO]-	163.06120	145.7
[M+CH3COO]-	177.07685	170.0
[M+Na-2H]-	139.03766	128.1
[M]+	118.06245	125.6
[M]-	118.06354	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe