CID 11252963

Benzyl (1r,5s)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

Structural Information

Molecular Formula
C12H13NO3
SMILES
C1[C@@H]2[C@@H](O2)CN1C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C12H13NO3/c14-12(13-6-10-11(7-13)16-10)15-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+
InChIKey
FZDACFZWWMAUBO-PHIMTYICSA-N
Compound name
benzyl (1S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

446
Patents

219.08954 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 149.2
[M+Na]+ 242.07876 158.7
[M-H]- 218.08226 156.7
[M+NH4]+ 237.12336 162.9
[M+K]+ 258.05270 156.6
[M+H-H2O]+ 202.08680 142.2
[M+HCOO]- 264.08774 169.6
[M+CH3COO]- 278.10339 188.3
[M+Na-2H]- 240.06421 154.4
[M]+ 219.08899 153.5
[M]- 219.09009 153.5
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