CID 36863

N-(5-bromo-1-naphthyl)-beta-alanine sodium salt

Structural Information

Molecular Formula

C₁₃H₁₂BrNO₂

SMILES

C1=CC2=C(C=CC=C2Br)C(=C1)NCCC(=O)O

InChI

InChI=1S/C13H12BrNO2/c14-11-5-1-4-10-9(11)3-2-6-12(10)15-8-7-13(16)17/h1-6,15H,7-8H2,(H,16,17)

InChIKey

GQBLVZNHZXXGAT-UHFFFAOYSA-N

Compound name

3-[(5-bromonaphthalen-1-yl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 293.00513 Da
Monoisotopic Mass: 3.9
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]+	294.012406	157.3
[M+Na]+	315.994348	167.3
[M-H]-	291.997854	162.9
[M+NH4]+	311.038953	176.4
[M+K]+	331.968288	155.1
[M+H-H2O]+	276.002390	156.5
[M+HCOO]-	338.003331	176.8
[M+CH3COO]-	352.018981	198.9
[M+Na-2H]-	313.979796	164.4
[M]+	293.00458142	175.5
[M]-	293.00567858	175.5

Literature stripe

literature stripe

Patent stripe

patents stripe