CID 5749117

Brn 4267171

Structural Information

Molecular Formula

C₂₀H₁₇N₃O₂

SMILES

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

InChI

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

InChIKey

APUXVBZHPLBCKW-UHFFFAOYSA-N

Compound name

propan-2-yl 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: 3.9
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]+	332.139356	178.9
[M+Na]+	354.121298	188.1
[M-H]-	330.124804	182.9
[M+NH4]+	349.165903	191.5
[M+K]+	370.095238	181.6
[M+H-H2O]+	314.129340	169.0
[M+HCOO]-	376.130281	195.8
[M+CH3COO]-	390.145931	189.0
[M+Na-2H]-	352.106746	182.9
[M]+	331.13153142	181.3
[M]-	331.13262858	181.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.