CID 29684

19616-00-3

Structural Information

Molecular Formula

C₁₇H₁₇N₃O₂

SMILES

C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)NC=C3CCN)N

InChI

InChI=1S/C17H17N3O2/c18-8-7-12-10-20-16-6-5-14(9-15(12)16)22-17(21)11-1-3-13(19)4-2-11/h1-6,9-10,20H,7-8,18-19H2

InChIKey

OIBPHEVIQQAKLT-UHFFFAOYSA-N

Compound name

[3-(2-aminoethyl)-1H-indol-5-yl] 4-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.13208 Da
Monoisotopic Mass: 1.3
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]+	296.139356	167.1
[M+Na]+	318.121298	175.1
[M-H]-	294.124804	172.0
[M+NH4]+	313.165903	182.3
[M+K]+	334.095238	169.3
[M+H-H2O]+	278.129340	159.0
[M+HCOO]-	340.130281	190.1
[M+CH3COO]-	354.145931	178.2
[M+Na-2H]-	316.106746	170.5
[M]+	295.13153142	166.3
[M]-	295.13262858	166.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.