CID 3076287

Brn 4355255

Structural Information

Molecular Formula
C21H33NO
SMILES
CC1(CC(CCO1)(CCN2CCCCC2)CC3=CC=CC=C3)C
InChI
InChI=1S/C21H33NO/c1-20(2)18-21(12-16-23-20,17-19-9-5-3-6-10-19)11-15-22-13-7-4-8-14-22/h3,5-6,9-10H,4,7-8,11-18H2,1-2H3
InChIKey
CFYZQFZUHMFACC-UHFFFAOYSA-N
Compound name
1-[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.25623 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.26351 181.2
[M+Na]+ 338.24545 182.9
[M-H]- 314.24895 187.7
[M+NH4]+ 333.29005 195.8
[M+K]+ 354.21939 180.1
[M+H-H2O]+ 298.25349 171.0
[M+HCOO]- 360.25443 193.9
[M+CH3COO]- 374.27008 189.4
[M+Na-2H]- 336.23090 183.5
[M]+ 315.25568 174.8
[M]- 315.25678 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.