CID 10953804

(2s)-4-amino-2-acetamidobutanoic acid

Structural Information

Molecular Formula

C₆H₁₂N₂O₃

SMILES

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

InChI

InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1

InChIKey

SUUKRBBXVBJLSS-YFKPBYRVSA-N

Compound name

(2S)-2-acetamido-4-aminobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 54
Patents: 160.0848 Da
Monoisotopic Mass: -3.8
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]+	161.092076	135.3
[M+Na]+	183.074018	140.2
[M-H]-	159.077524	133.7
[M+NH4]+	178.118623	154.2
[M+K]+	199.047958	140.3
[M+H-H2O]+	143.082060	129.8
[M+HCOO]-	205.083001	157.1
[M+CH3COO]-	219.098651	180.0
[M+Na-2H]-	181.059466	137.2
[M]+	160.08425142	132.8
[M]-	160.08534858	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe