CID 80502

Diethyl iminodiacetate

Structural Information

Molecular Formula

C₈H₁₅NO₄

SMILES

CCOC(=O)CNCC(=O)OCC

InChI

InChI=1S/C8H15NO4/c1-3-12-7(10)5-9-6-8(11)13-4-2/h9H,3-6H2,1-2H3

InChIKey

LJDNMOCAQVXVKY-UHFFFAOYSA-N

Compound name

ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1019
Patents: 189.10011 Da
Monoisotopic Mass: 0.4
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]+	190.10739	141.8
[M+Na]+	212.08933	147.4
[M-H]-	188.09283	141.8
[M+NH4]+	207.13393	161.0
[M+K]+	228.06327	148.2
[M+H-H2O]+	172.09737	136.1
[M+HCOO]-	234.09831	165.3
[M+CH3COO]-	248.11396	184.6
[M+Na-2H]-	210.07478	145.5
[M]+	189.09956	145.9
[M]-	189.10066	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe