CID 107704

Beta-ccm

Structural Information

Molecular Formula

C₁₃H₁₀N₂O₂

SMILES

COC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2

InChI

InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3

InChIKey

UKHFPVCOXBJPIN-UHFFFAOYSA-N

Compound name

methyl 9H-pyrido[3,4-b]indole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 150
References: 585
Patents: 226.07423 Da
Monoisotopic Mass: 3.4
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]+	227.08151	147.6
[M+Na]+	249.06345	158.5
[M-H]-	225.06695	150.1
[M+NH4]+	244.10805	166.6
[M+K]+	265.03739	153.8
[M+H-H2O]+	209.07149	140.4
[M+HCOO]-	271.07243	168.3
[M+CH3COO]-	285.08808	160.7
[M+Na-2H]-	247.04890	155.2
[M]+	226.07368	150.2
[M]-	226.07478	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe