CID 54595539

Tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

Structural Information

Molecular Formula
C12H22N2O2
SMILES
CC(C)(C)OC(=O)N1C2CCCC1CNC2
InChI
InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-9-5-4-6-10(14)8-13-7-9/h9-10,13H,4-8H2,1-3H3
InChIKey
IZLGOGRHBJIRNU-UHFFFAOYSA-N
Compound name
tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

226.16812 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.175396 156.6
[M+Na]+ 249.157338 160.4
[M-H]- 225.160844 154.0
[M+NH4]+ 244.201943 173.0
[M+K]+ 265.131278 158.4
[M+H-H2O]+ 209.165380 150.1
[M+HCOO]- 271.166321 166.4
[M+CH3COO]- 285.181971 187.2
[M+Na-2H]- 247.142786 160.8
[M]+ 226.16757142 151.6
[M]- 226.16866858 151.6
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

patents stripe