CID 52411

Ethyl 3-amino-3-[(aminocarbonyl)amino]butanoate

Structural Information

Molecular Formula

C₇H₁₅N₃O₃

SMILES

CCOC(=O)CC(C)(N)NC(=O)N

InChI

InChI=1S/C7H15N3O3/c1-3-13-5(11)4-7(2,9)10-6(8)12/h3-4,9H2,1-2H3,(H3,8,10,12)

InChIKey

USZCLVNQMQEOBA-UHFFFAOYSA-N

Compound name

ethyl 3-amino-3-(carbamoylamino)butanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 26
Patents: 189.11134 Da
Monoisotopic Mass: -1.4
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]+	190.118616	141.9
[M+Na]+	212.100558	146.6
[M-H]-	188.104064	141.2
[M+NH4]+	207.145163	159.9
[M+K]+	228.074498	147.0
[M+H-H2O]+	172.108600	136.1
[M+HCOO]-	234.109541	164.6
[M+CH3COO]-	248.125191	188.9
[M+Na-2H]-	210.086006	145.2
[M]+	189.11079142	139.8
[M]-	189.11188858	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe