CID 205394

(1s:4r:5r)-2-methyl-5-phenyl-5-carbethoxy-2-azabicyclo(2.2.1)heptane hydrochloride

Structural Information

Molecular Formula
C16H21NO2
SMILES
CCOC(=O)[C@@]1(C[C@@H]2C[C@H]1CN2C)C3=CC=CC=C3
InChI
InChI=1S/C16H21NO2/c1-3-19-15(18)16(12-7-5-4-6-8-12)10-14-9-13(16)11-17(14)2/h4-8,13-14H,3,9-11H2,1-2H3/t13-,14-,16-/m0/s1
InChIKey
ZWMVVALVTOOQFF-DZKIICNBSA-N
Compound name
ethyl (1S,4R,5R)-2-methyl-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.15723 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.164506 163.1
[M+Na]+ 282.146448 170.1
[M-H]- 258.149954 167.8
[M+NH4]+ 277.191053 185.7
[M+K]+ 298.120388 166.8
[M+H-H2O]+ 242.154490 156.9
[M+HCOO]- 304.155431 182.0
[M+CH3COO]- 318.171081 195.7
[M+Na-2H]- 280.131896 164.2
[M]+ 259.15668142 163.9
[M]- 259.15777858 163.9
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.