CID 66925

105-71-5

Structural Information

Molecular Formula

C₉H₁₇NO₄

SMILES

CN(CCC(=O)OC)CCC(=O)OC

InChI

InChI=1S/C9H17NO4/c1-10(6-4-8(11)13-2)7-5-9(12)14-3/h4-7H2,1-3H3

InChIKey

TYINRDVTTNNFKL-UHFFFAOYSA-N

Compound name

methyl 3-[(3-methoxy-3-oxopropyl)-methylamino]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 203.11575 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]+	204.123026	146.0
[M+Na]+	226.104968	151.5
[M-H]-	202.108474	147.4
[M+NH4]+	221.149573	165.5
[M+K]+	242.078908	153.5
[M+H-H2O]+	186.113010	140.1
[M+HCOO]-	248.113951	169.8
[M+CH3COO]-	262.129601	191.1
[M+Na-2H]-	224.090416	148.6
[M]+	203.11520142	151.9
[M]-	203.11629858	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe