CID 159768

95579-00-3

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₃

SMILES

C1=CC=C2C(=C1)C(C(=O)N2)CC(C(=O)O)N

InChI

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

InChIKey

SFJCKRJKEWLPTL-UHFFFAOYSA-N

Compound name

2-amino-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 19
References: 127
Patents: 220.0848 Da
Monoisotopic Mass: -2.4
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	147.5
[M+Na]+	243.07402	154.2
[M-H]-	219.07752	147.6
[M+NH4]+	238.11862	165.3
[M+K]+	259.04796	150.7
[M+H-H2O]+	203.08206	141.5
[M+HCOO]-	265.08300	165.7
[M+CH3COO]-	279.09865	185.8
[M+Na-2H]-	241.05947	149.2
[M]+	220.08425	143.7
[M]-	220.08535	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe