CID 363114

Nsc627682

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₃

SMILES

CC(=O)N1C2=CC=CC=C2C3=CC(=NC=C31)C(=O)OC

InChI

InChI=1S/C15H12N2O3/c1-9(18)17-13-6-4-3-5-10(13)11-7-12(15(19)20-2)16-8-14(11)17/h3-8H,1-2H3

InChIKey

MBDNGZRFJGFGGO-UHFFFAOYSA-N

Compound name

methyl 9-acetylpyrido[3,4-b]indole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 268.08478 Da
Monoisotopic Mass: 2.3
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]+	269.092056	159.1
[M+Na]+	291.073998	170.1
[M-H]-	267.077504	163.1
[M+NH4]+	286.118603	177.1
[M+K]+	307.047938	166.5
[M+H-H2O]+	251.082040	151.6
[M+HCOO]-	313.082981	179.8
[M+CH3COO]-	327.098631	197.9
[M+Na-2H]-	289.059446	164.1
[M]+	268.08423142	164.5
[M]-	268.08532858	164.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.