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

6853
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.