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
7
Annotation Hits

799
References

6658
Patents

243.12593 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.13321 155.0
[M+Na]+ 266.11515 162.2
[M-H]- 242.11865 159.5
[M+NH4]+ 261.15975 173.5
[M+K]+ 282.08909 159.0
[M+H-H2O]+ 226.12319 148.1
[M+HCOO]- 288.12413 178.1
[M+CH3COO]- 302.13978 197.4
[M+Na-2H]- 264.10060 161.0
[M]+ 243.12538 157.3
[M]- 243.12648 157.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe