CID 3040766

Brn 1492410

Structural Information

Molecular Formula
C20H29NO3
SMILES
CCCCOC(=O)N1CC2CCCC(C1)C2(C3=CC=CC=C3)OC
InChI
InChI=1S/C20H29NO3/c1-3-4-13-24-19(22)21-14-17-11-8-12-18(15-21)20(17,23-2)16-9-6-5-7-10-16/h5-7,9-10,17-18H,3-4,8,11-15H2,1-2H3
InChIKey
KCGLFYZTXXPBLF-UHFFFAOYSA-N
Compound name
butyl 9-methoxy-9-phenyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.21475 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.222026 182.8
[M+Na]+ 354.203968 186.0
[M-H]- 330.207474 185.6
[M+NH4]+ 349.248573 198.4
[M+K]+ 370.177908 182.7
[M+H-H2O]+ 314.212010 173.8
[M+HCOO]- 376.212951 195.8
[M+CH3COO]- 390.228601 209.8
[M+Na-2H]- 352.189416 185.2
[M]+ 331.21420142 181.7
[M]- 331.21529858 181.7
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.