CID 40418762

367453-01-8

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃

SMILES

C1=CC=C2C(=C1)C(=CN2C=O)C[C@H](C(=O)O)N

InChI

InChI=1S/C12H12N2O3/c13-10(12(16)17)5-8-6-14(7-15)11-4-2-1-3-9(8)11/h1-4,6-7,10H,5,13H2,(H,16,17)/t10-/m1/s1

InChIKey

KRUDZOGZZBVSHD-SNVBAGLBSA-N

Compound name

(2R)-2-amino-3-(1-formylindol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 232.0848 Da
Monoisotopic Mass: -1.4
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]+	233.092076	149.5
[M+Na]+	255.074018	158.2
[M-H]-	231.077524	151.7
[M+NH4]+	250.118623	167.8
[M+K]+	271.047958	154.9
[M+H-H2O]+	215.082060	143.0
[M+HCOO]-	277.083001	171.8
[M+CH3COO]-	291.098651	190.5
[M+Na-2H]-	253.059466	153.0
[M]+	232.08425142	150.8
[M]-	232.08534858	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe