CID 170832

50372-80-0

Structural Information

Molecular Formula
C16H21NO2
SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C16H21NO2/c1-17-12-8-9-14(17)15(16(18)19-2)13(10-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKey
OMBOXYLBBHNWHL-YJNKXOJESA-N
Compound name
methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

29
References

202
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 161.7
[M+Na]+ 282.14645 167.7
[M-H]- 258.14995 165.9
[M+NH4]+ 277.19105 180.7
[M+K]+ 298.12039 164.3
[M+H-H2O]+ 242.15449 154.6
[M+HCOO]- 304.15543 178.3
[M+CH3COO]- 318.17108 197.6
[M+Na-2H]- 280.13190 162.7
[M]+ 259.15668 160.3
[M]- 259.15778 160.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe