CID 3047788

Nepinalone

Structural Information

Molecular Formula
C18H25NO
SMILES
CC1(C(=O)CCC2=CC=CC=C21)CCN3CCCCC3
InChI
InChI=1S/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3
InChIKey
RVXGRCNWGOHSDE-UHFFFAOYSA-N
Compound name
1-methyl-1-(2-piperidin-1-ylethyl)-3,4-dihydronaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

255
Patents

271.1936 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.20088 168.5
[M+Na]+ 294.18282 181.3
[M+NH4]+ 289.22742 179.4
[M+K]+ 310.15676 170.3
[M-H]- 270.18632 173.3
[M+Na-2H]- 292.16827 176.1
[M]+ 271.19305 171.9
[M]- 271.19415 171.9
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