CID 226751

6296-99-7

Structural Information

Molecular Formula

C₈H₁₃NO₄

SMILES

CCOC(=O)C(=CN)C(=O)OCC

InChI

InChI=1S/C8H13NO4/c1-3-12-7(10)6(5-9)8(11)13-4-2/h5H,3-4,9H2,1-2H3

InChIKey

WDTWMEZMHUEZKH-UHFFFAOYSA-N

Compound name

diethyl 2-(aminomethylidene)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 297
Patents: 187.08446 Da
Monoisotopic Mass: 1.0
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]+	188.091736	141.2
[M+Na]+	210.073678	147.1
[M-H]-	186.077184	140.9
[M+NH4]+	205.118283	160.3
[M+K]+	226.047618	147.5
[M+H-H2O]+	170.081720	135.8
[M+HCOO]-	232.082661	163.4
[M+CH3COO]-	246.098311	183.3
[M+Na-2H]-	208.059126	142.7
[M]+	187.08391142	142.9
[M]-	187.08500858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe