CID 97591

5687-48-9

Structural Information

Molecular Formula

C₆H₁₀N₂O₄

SMILES

CC(=O)NCC(=O)NCC(=O)O

InChI

InChI=1S/C6H10N2O4/c1-4(9)7-2-5(10)8-3-6(11)12/h2-3H2,1H3,(H,7,9)(H,8,10)(H,11,12)

InChIKey

ZCASHLUDUSAKNN-UHFFFAOYSA-N

Compound name

2-[(2-acetamidoacetyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 123
Patents: 174.06406 Da
Monoisotopic Mass: -1.5
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]+	175.071336	136.0
[M+Na]+	197.053278	141.1
[M-H]-	173.056784	134.9
[M+NH4]+	192.097883	154.5
[M+K]+	213.027218	141.5
[M+H-H2O]+	157.061320	130.3
[M+HCOO]-	219.062261	158.8
[M+CH3COO]-	233.077911	181.2
[M+Na-2H]-	195.038726	139.1
[M]+	174.06351142	135.1
[M]-	174.06460858	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe