CID 12277528

2402837-26-5

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

C1=CC=C2C(=C1)C(=CN2)C(CN)C(=O)O

InChI

InChI=1S/C11H12N2O2/c12-5-8(11(14)15)9-6-13-10-4-2-1-3-7(9)10/h1-4,6,8,13H,5,12H2,(H,14,15)

InChIKey

PVUWKCFXEZIILU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 204.08987 Da
Monoisotopic Mass: -1.5
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]+	205.097146	143.4
[M+Na]+	227.079088	151.1
[M-H]-	203.082594	144.0
[M+NH4]+	222.123693	162.0
[M+K]+	243.053028	147.1
[M+H-H2O]+	187.087130	137.2
[M+HCOO]-	249.088071	164.1
[M+CH3COO]-	263.103721	182.5
[M+Na-2H]-	225.064536	147.6
[M]+	204.08932142	141.4
[M]-	204.09041858	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe