CID 2366

Betahistine

Structural Information

Molecular Formula

C₈H₁₂N₂

SMILES

CNCCC1=CC=CC=N1

InChI

InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3

InChIKey

UUQMNUMQCIQDMZ-UHFFFAOYSA-N

Compound name

N-methyl-2-pyridin-2-ylethanamine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 545
References: 11137
Patents: 136.10005 Da
Monoisotopic Mass: 0.4
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]+	137.10733	127.6
[M+Na]+	159.08927	134.6
[M-H]-	135.09277	129.7
[M+NH4]+	154.13387	147.8
[M+K]+	175.06321	132.8
[M+H-H2O]+	119.09731	120.9
[M+HCOO]-	181.09825	152.2
[M+CH3COO]-	195.11390	175.8
[M+Na-2H]-	157.07472	136.8
[M]+	136.09950	126.9
[M]-	136.10060	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe