CID 896

Melatonin

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₂

SMILES

CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC

InChI

InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

InChIKey

DRLFMBDRBRZALE-UHFFFAOYSA-N

Compound name

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 28052
References: 74982
Patents: 232.12119 Da
Monoisotopic Mass: 0.8
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]+	233.12847	152.1
[M+Na]+	255.11041	163.6
[M+NH4]+	250.15501	159.5
[M+K]+	271.08435	159.2
[M-H]-	231.11391	153.3
[M+Na-2H]-	253.09586	157.1
[M]+	232.12064	153.9
[M]-	232.12174	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe