CID 14682535

3-oxo-8-aza-bicyclo[3.2.1]octane-8-carboxylic acid benzyl ester

Structural Information

Molecular Formula
C15H17NO3
SMILES
C1CC2CC(=O)CC1N2C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C15H17NO3/c17-14-8-12-6-7-13(9-14)16(12)15(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKey
RMIQGRJJCNFRRU-UHFFFAOYSA-N
Compound name
benzyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

259.12085 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.12813 159.0
[M+Na]+ 282.11007 164.7
[M-H]- 258.11357 163.1
[M+NH4]+ 277.15467 177.5
[M+K]+ 298.08401 161.6
[M+H-H2O]+ 242.11811 151.7
[M+HCOO]- 304.11905 176.4
[M+CH3COO]- 318.13470 194.1
[M+Na-2H]- 280.09552 161.4
[M]+ 259.12030 157.6
[M]- 259.12140 157.6
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