CID 105514506

Tert-butyl 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

Structural Information

Molecular Formula
C12H20F2N2O2
SMILES
CC(C)(C)OC(=O)N1CC2CNCC(C1)C2(F)F
InChI
InChI=1S/C12H20F2N2O2/c1-11(2,3)18-10(17)16-6-8-4-15-5-9(7-16)12(8,13)14/h8-9,15H,4-7H2,1-3H3
InChIKey
YXLOCTIPECYOJM-UHFFFAOYSA-N
Compound name
tert-butyl 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

262.1493 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.15658 162.5
[M+Na]+ 285.13852 168.4
[M-H]- 261.14202 157.8
[M+NH4]+ 280.18312 179.6
[M+K]+ 301.11246 165.7
[M+H-H2O]+ 245.14656 154.9
[M+HCOO]- 307.14750 170.1
[M+CH3COO]- 321.16315 193.4
[M+Na-2H]- 283.12397 166.0
[M]+ 262.14875 155.8
[M]- 262.14985 155.8
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