CID 3081726

Mepeg aldehyde

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

COCCOCCC=O

InChI

InChI=1S/C6H12O3/c1-8-5-6-9-4-2-3-7/h3H,2,4-6H2,1H3

InChIKey

PVMNWBRYHQDVIN-UHFFFAOYSA-N

Compound name

3-(2-methoxyethoxy)propanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 165
Patents: 132.07864 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]+	133.085916	125.8
[M+Na]+	155.067858	133.3
[M-H]-	131.071364	126.1
[M+NH4]+	150.112463	148.0
[M+K]+	171.041798	134.0
[M+H-H2O]+	115.075900	121.2
[M+HCOO]-	177.076841	150.6
[M+CH3COO]-	191.092491	172.3
[M+Na-2H]-	153.053306	133.1
[M]+	132.07809142	130.9
[M]-	132.07918858	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe