CID 53559

Brn 5039310

Structural Information

Molecular Formula

C₉H₉ClN₂O₃

SMILES

C1=CC(=C(N=C1)Cl)C(=O)NCCC(=O)O

InChI

InChI=1S/C9H9ClN2O3/c10-8-6(2-1-4-11-8)9(15)12-5-3-7(13)14/h1-2,4H,3,5H2,(H,12,15)(H,13,14)

InChIKey

BKNIXAGNUBETPN-UHFFFAOYSA-N

Compound name

3-[(2-chloropyridine-3-carbonyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 228.03017 Da
Monoisotopic Mass: 0.6
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]+	229.03745	145.9
[M+Na]+	251.01939	157.0
[M+NH4]+	246.06399	152.2
[M+K]+	266.99333	152.3
[M-H]-	227.02289	145.8
[M+Na-2H]-	249.00484	150.9
[M]+	228.02962	147.3
[M]-	228.03072	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe