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]+ 260.16451 163.1
[M+Na]+ 282.14645 170.1
[M-H]- 258.14995 167.8
[M+NH4]+ 277.19105 185.7
[M+K]+ 298.12039 166.8
[M+H-H2O]+ 242.15449 156.9
[M+HCOO]- 304.15543 182.0
[M+CH3COO]- 318.17108 195.7
[M+Na-2H]- 280.13190 164.2
[M]+ 259.15668 163.9
[M]- 259.15778 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.