CID 98056510

Rac-tert-butyl (1r,5s)-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carboxylate

Structural Information

Molecular Formula
C12H22N2O3
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]1COC2
InChI
InChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-6-9-4-13-5-10(14)8-16-7-9/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKey
ZGHUCBXISDUJRJ-VHSXEESVSA-N
Compound name
tert-butyl (1R,5S)-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.16304 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.17032 154.5
[M+Na]+ 265.15226 159.6
[M-H]- 241.15576 156.0
[M+NH4]+ 260.19686 167.4
[M+K]+ 281.12620 161.9
[M+H-H2O]+ 225.16030 149.8
[M+HCOO]- 287.16124 163.5
[M+CH3COO]- 301.17689 200.3
[M+Na-2H]- 263.13771 159.7
[M]+ 242.16249 149.4
[M]- 242.16359 149.4
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.