CID 5745846

3-aminomethyl harmane

Structural Information

Molecular Formula

C₁₃H₁₃N₃

SMILES

CC1=NC(=CC2=C1NC3=CC=CC=C32)CN

InChI

InChI=1S/C13H13N3/c1-8-13-11(6-9(7-14)15-8)10-4-2-3-5-12(10)16-13/h2-6,16H,7,14H2,1H3

InChIKey

HEFWTWTYTSSMBE-UHFFFAOYSA-N

Compound name

(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 211.11095 Da
Monoisotopic Mass: 1.6
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]+	212.11823	145.5
[M+Na]+	234.10017	160.1
[M+NH4]+	229.14477	154.8
[M+K]+	250.07411	154.1
[M-H]-	210.10367	148.4
[M+Na-2H]-	232.08562	152.2
[M]+	211.11040	148.4
[M]-	211.11150	148.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.