CID 71987

Indorenate

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₃

SMILES

COC1=CC2=C(C=C1)NC=C2C(CN)C(=O)OC

InChI

InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3

InChIKey

YFEDJMLMWJSRJJ-UHFFFAOYSA-N

Compound name

methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 49
References: 319
Patents: 248.11609 Da
Monoisotopic Mass: 0.9
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]+	249.12337	155.3
[M+Na]+	271.10531	165.6
[M+NH4]+	266.14991	161.8
[M+K]+	287.07925	162.9
[M-H]-	247.10881	155.6
[M+Na-2H]-	269.09076	159.0
[M]+	248.11554	156.5
[M]-	248.11664	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe