CID 166000749

Tert-butyl (1rs,2rs&,4sr&,7sr)-3-oxa-9-azatricyclo[5.2.0.0,2,4]nonane-9-carboxylate

Structural Information

Molecular Formula
C12H19NO3
SMILES
CC(C)(C)OC(=O)N1C[C@H]2[C@@H]1[C@@H]3[C@@H](O3)CC2
InChI
InChI=1S/C12H19NO3/c1-12(2,3)16-11(14)13-6-7-4-5-8-10(15-8)9(7)13/h7-10H,4-6H2,1-3H3/t7-,8-,9+,10-/m0/s1
InChIKey
CPIHDKGLRGKULX-QEYWKRMJSA-N
Compound name
tert-butyl (1R,2R,4S,7S)-3-oxa-9-azatricyclo[5.2.0.02,4]nonane-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.13649 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.143766 153.2
[M+Na]+ 248.125708 160.8
[M-H]- 224.129214 158.1
[M+NH4]+ 243.170313 160.6
[M+K]+ 264.099648 162.6
[M+H-H2O]+ 208.133750 142.4
[M+HCOO]- 270.134691 166.3
[M+CH3COO]- 284.150341 196.6
[M+Na-2H]- 246.111156 158.7
[M]+ 225.13594142 165.7
[M]- 225.13703858 165.7
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.