CID 224389

3-aminoadipic acid

Structural Information

Molecular Formula

C₆H₁₁NO₄

SMILES

C(CC(=O)O)C(CC(=O)O)N

InChI

InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)

InChIKey

XABCFXXGZPWJQP-UHFFFAOYSA-N

Compound name

3-aminohexanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 107
References: 9983
Patents: 161.0688 Da
Monoisotopic Mass: -3.6
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]+	162.07608	134.3
[M+Na]+	184.05802	140.3
[M+NH4]+	179.10262	139.0
[M+K]+	200.03196	139.0
[M-H]-	160.06152	130.6
[M+Na-2H]-	182.04347	134.1
[M]+	161.06825	133.3
[M]-	161.06935	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe