CID 14048817

118244-93-2

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂O₂

SMILES

C1=CC2=C(C(=C1)Cl)C(=CN2)CC(C(=O)O)N

InChI

InChI=1S/C11H11ClN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)

InChIKey

NRTHKYABOMUPSC-UHFFFAOYSA-N

Compound name

2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 33
Patents: 238.0509 Da
Monoisotopic Mass: -0.5
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]+	239.05818	149.8
[M+Na]+	261.04012	159.2
[M-H]-	237.04362	150.6
[M+NH4]+	256.08472	168.2
[M+K]+	277.01406	153.4
[M+H-H2O]+	221.04816	144.6
[M+HCOO]-	283.04910	165.9
[M+CH3COO]-	297.06475	187.5
[M+Na-2H]-	259.02557	152.8
[M]+	238.05035	150.3
[M]-	238.05145	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe