CID 5376026

3589-72-8

Structural Information

Molecular Formula

C₁₃H₁₂N₂O

SMILES

CC1=NC=CC2=C1NC3=C2C=C(C=C3)OC

InChI

InChI=1S/C13H12N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-7,15H,1-2H3

InChIKey

XYYVPBBISSKKQB-UHFFFAOYSA-N

Compound name

6-methoxy-1-methyl-9H-pyrido[3,4-b]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 27
Patents: 212.09496 Da
Monoisotopic Mass: 3.6
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]+	213.10224	145.2
[M+Na]+	235.08418	161.0
[M+NH4]+	230.12878	154.6
[M+K]+	251.05812	154.8
[M-H]-	211.08768	147.6
[M+Na-2H]-	233.06963	152.2
[M]+	212.09441	148.3
[M]-	212.09551	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe