CID 5282593

Refchem:1092682

Structural Information

Molecular Formula
C16H21NO3
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O
InChI
InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14?,15?
InChIKey
ZTVIKZXZYLEVOL-DGKWVBSXSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

215
References

12224
Patents

275.15213 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.159406 165.0
[M+Na]+ 298.141348 169.1
[M-H]- 274.144854 167.4
[M+NH4]+ 293.185953 182.0
[M+K]+ 314.115288 166.1
[M+H-H2O]+ 258.149390 157.9
[M+HCOO]- 320.150331 179.2
[M+CH3COO]- 334.165981 196.9
[M+Na-2H]- 296.126796 165.3
[M]+ 275.15158142 162.2
[M]- 275.15267858 162.2
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