CID 82148

Agomelatine

Structural Information

Molecular Formula

C₁₅H₁₇NO₂

SMILES

CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC

InChI

InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)

InChIKey

YJYPHIXNFHFHND-UHFFFAOYSA-N

Compound name

N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 785
References: 6189
Patents: 243.12593 Da
Monoisotopic Mass: 2.7
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]+	244.13321	155.4
[M+Na]+	266.11515	168.5
[M+NH4]+	261.15975	164.0
[M+K]+	282.08909	160.9
[M-H]-	242.11865	158.8
[M+Na-2H]-	264.10060	162.1
[M]+	243.12538	158.2
[M]-	243.12648	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe