CID 3076290

Brn 4355251

Structural Information

Molecular Formula
C21H33NO
SMILES
CCC1(CC(CCO1)(CCN2CCCCC2)C3=CC=CC=C3)C
InChI
InChI=1S/C21H33NO/c1-3-20(2)18-21(13-17-23-20,19-10-6-4-7-11-19)12-16-22-14-8-5-9-15-22/h4,6-7,10-11H,3,5,8-9,12-18H2,1-2H3
InChIKey
AGGOEDZVPDZWSU-UHFFFAOYSA-N
Compound name
1-[2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)ethyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.25623 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.263506 181.2
[M+Na]+ 338.245448 182.9
[M-H]- 314.248954 187.7
[M+NH4]+ 333.290053 195.8
[M+K]+ 354.219388 180.1
[M+H-H2O]+ 298.253490 171.0
[M+HCOO]- 360.254431 193.9
[M+CH3COO]- 374.270081 189.4
[M+Na-2H]- 336.230896 183.5
[M]+ 315.25568142 174.8
[M]- 315.25677858 174.8
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.