CID 5706365

57461-34-4

Structural Information

Molecular Formula

C₅H₁₀N₂O₃

SMILES

COC(=O)[C@H](CC(=O)N)N

InChI

InChI=1S/C5H10N2O3/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H2,7,8)/t3-/m0/s1

InChIKey

XWBUDPXCXXQEOU-VKHMYHEASA-N

Compound name

methyl (2S)-2,4-diamino-4-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 484
Patents: 146.06914 Da
Monoisotopic Mass: -1.9
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]+	147.076416	130.5
[M+Na]+	169.058358	136.2
[M-H]-	145.061864	130.0
[M+NH4]+	164.102963	150.4
[M+K]+	185.032298	137.1
[M+H-H2O]+	129.066400	125.0
[M+HCOO]-	191.067341	153.5
[M+CH3COO]-	205.082991	178.9
[M+Na-2H]-	167.043806	132.4
[M]+	146.06859142	128.5
[M]-	146.06968858	128.5

Literature stripe

literature stripe

Patent stripe

patents stripe