CID 65259

6-chlorotryptophan

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂O₂

SMILES

C1=CC2=C(C=C1Cl)NC=C2CC(C(=O)O)N

InChI

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

InChIKey

FICLVQOYKYBXFN-UHFFFAOYSA-N

Compound name

2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 20
References: 1535
Patents: 238.0509 Da
Monoisotopic Mass: -0.3
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]+	239.058176	149.8
[M+Na]+	261.040118	159.2
[M-H]-	237.043624	150.6
[M+NH4]+	256.084723	168.2
[M+K]+	277.014058	153.4
[M+H-H2O]+	221.048160	144.6
[M+HCOO]-	283.049101	165.9
[M+CH3COO]-	297.064751	187.5
[M+Na-2H]-	259.025566	152.8
[M]+	238.05035142	150.3
[M]-	238.05144858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe