CID 1858

6-chloromelatonin

Structural Information

Molecular Formula

C₁₃H₁₅ClN₂O₂

SMILES

CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)Cl

InChI

InChI=1S/C13H15ClN2O2/c1-8(17)15-4-3-9-7-16-12-6-11(14)13(18-2)5-10(9)12/h5-7,16H,3-4H2,1-2H3,(H,15,17)

InChIKey

LUINDDOUWHRIPW-UHFFFAOYSA-N

Compound name

N-[2-(6-chloro-5-methoxy-1H-indol-3-yl)ethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 72
References: 508
Patents: 266.0822 Da
Monoisotopic Mass: 2.2
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]+	267.089476	158.7
[M+Na]+	289.071418	168.9
[M-H]-	265.074924	161.3
[M+NH4]+	284.116023	177.4
[M+K]+	305.045358	163.3
[M+H-H2O]+	249.079460	152.9
[M+HCOO]-	311.080401	177.2
[M+CH3COO]-	325.096051	196.1
[M+Na-2H]-	287.056866	162.5
[M]+	266.08165142	163.6
[M]-	266.08274858	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe