CID 124931853

Rac-tert-butyl (1r,6s)-5-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate

Structural Information

Molecular Formula
C12H19NO3
SMILES
CC(C)(C)OC(=O)N1CCC(=O)[C@H]2[C@@H]1CC2
InChI
InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-7-6-10(14)8-4-5-9(8)13/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKey
OMSWDVUVAPCTPE-BDAKNGLRSA-N
Compound name
tert-butyl (1S,6R)-5-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.13649 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.14377 150.2
[M+Na]+ 248.12571 155.1
[M-H]- 224.12921 152.6
[M+NH4]+ 243.17031 162.0
[M+K]+ 264.09965 157.3
[M+H-H2O]+ 208.13375 139.5
[M+HCOO]- 270.13469 164.7
[M+CH3COO]- 284.15034 192.8
[M+Na-2H]- 246.11116 153.5
[M]+ 225.13594 158.2
[M]- 225.13704 158.2
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.