CID 20627347

2377036-19-4

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

C1=CC(=CC(=C1)NCCN)C(=O)O

InChI

InChI=1S/C9H12N2O2/c10-4-5-11-8-3-1-2-7(6-8)9(12)13/h1-3,6,11H,4-5,10H2,(H,12,13)

InChIKey

FYYPSQHGRALHQT-UHFFFAOYSA-N

Compound name

3-(2-aminoethylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 180.08987 Da
Monoisotopic Mass: -1.8
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]+	181.09715	138.6
[M+Na]+	203.07909	148.2
[M+NH4]+	198.12369	145.6
[M+K]+	219.05303	143.4
[M-H]-	179.08259	140.3
[M+Na-2H]-	201.06454	143.9
[M]+	180.08932	140.0
[M]-	180.09042	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe