CID 5749116

Brn 4267172

Structural Information

Molecular Formula

C₂₀H₁₇N₃O₂

SMILES

CCCOC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)C4=CN=CC=C4

InChI

InChI=1S/C20H17N3O2/c1-2-10-25-20(24)17-11-15-14-7-3-4-8-16(14)22-19(15)18(23-17)13-6-5-9-21-12-13/h3-9,11-12,22H,2,10H2,1H3

InChIKey

XTWGGNCKUJILMZ-UHFFFAOYSA-N

Compound name

propyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.13208 Da
Monoisotopic Mass: 4.0
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]+	332.139356	179.0
[M+Na]+	354.121298	188.5
[M-H]-	330.124804	182.8
[M+NH4]+	349.165903	191.6
[M+K]+	370.095238	181.5
[M+H-H2O]+	314.129340	168.8
[M+HCOO]-	376.130281	196.8
[M+CH3COO]-	390.145931	189.1
[M+Na-2H]-	352.106746	184.0
[M]+	331.13153142	181.8
[M]-	331.13262858	181.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.