CID 49867758

13567-14-1

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₃

SMILES

C1=CC2=C(C=C1O)NC=C2C[C@@H](C(=O)O)N

InChI

InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-4-7(14)1-2-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1

InChIKey

NXANGIZFHQQBCC-VIFPVBQESA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 675
Patents: 220.0848 Da
Monoisotopic Mass: -1.2
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]+	221.09208	146.9
[M+Na]+	243.07402	156.4
[M+NH4]+	238.11862	152.9
[M+K]+	259.04796	154.8
[M-H]-	219.07752	146.1
[M+Na-2H]-	241.05947	149.8
[M]+	220.08425	147.5
[M]-	220.08535	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe