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
2
Annotation Hits

1
References

289
Patents

271.1936 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.200876 167.3
[M+Na]+ 294.182818 171.4
[M-H]- 270.186324 171.7
[M+NH4]+ 289.227423 184.6
[M+K]+ 310.156758 166.8
[M+H-H2O]+ 254.190860 158.2
[M+HCOO]- 316.191801 181.8
[M+CH3COO]- 330.207451 176.8
[M+Na-2H]- 292.168266 170.5
[M]+ 271.19305142 161.3
[M]- 271.19414858 161.3
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