CID 55290118

3963-24-4

Structural Information

Molecular Formula

C₆H₁₂N₂O₂

SMILES

CCOC(=O)CCC(=N)N

InChI

InChI=1S/C6H12N2O2/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H3,7,8)

InChIKey

WFLQKKAOJXSPIK-UHFFFAOYSA-N

Compound name

ethyl 4-amino-4-iminobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 144.08987 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]+	145.09715	131.7
[M+Na]+	167.07909	137.3
[M-H]-	143.08259	131.5
[M+NH4]+	162.12369	152.1
[M+K]+	183.05303	137.2
[M+H-H2O]+	127.08713	126.2
[M+HCOO]-	189.08807	155.7
[M+CH3COO]-	203.10372	179.4
[M+Na-2H]-	165.06454	135.4
[M]+	144.08932	130.3
[M]-	144.09042	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe