CID 81924

Methyl 3,3-dimethoxypropionate

Structural Information

Molecular Formula

C₆H₁₂O₄

SMILES

COC(CC(=O)OC)OC

InChI

InChI=1S/C6H12O4/c1-8-5(7)4-6(9-2)10-3/h6H,4H2,1-3H3

InChIKey

SMCVPMKCDDNUCQ-UHFFFAOYSA-N

Compound name

methyl 3,3-dimethoxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1225
Patents: 148.07356 Da
Monoisotopic Mass: -0.1
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]+	149.08084	129.4
[M+Na]+	171.06278	136.5
[M-H]-	147.06628	129.9
[M+NH4]+	166.10738	150.8
[M+K]+	187.03672	138.6
[M+H-H2O]+	131.07082	124.7
[M+HCOO]-	193.07176	152.5
[M+CH3COO]-	207.08741	175.3
[M+Na-2H]-	169.04823	134.1
[M]+	148.07301	134.5
[M]-	148.07411	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe