CID 165997082

7-[(tert-butoxy)carbonyl]-9,9-difluoro-3-oxa-7-azabicyclo[3.3.1]nonane-1-carboxylic acid

Structural Information

Molecular Formula
C13H19F2NO5
SMILES
CC(C)(C)OC(=O)N1CC2COCC(C1)(C2(F)F)C(=O)O
InChI
InChI=1S/C13H19F2NO5/c1-11(2,3)21-10(19)16-4-8-5-20-7-12(6-16,9(17)18)13(8,14)15/h8H,4-7H2,1-3H3,(H,17,18)
InChIKey
USNYBRSUTXGOAT-UHFFFAOYSA-N
Compound name
9,9-difluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-7-azabicyclo[3.3.1]nonane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.12314 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13042 166.3
[M+Na]+ 330.11236 172.6
[M-H]- 306.11586 163.9
[M+NH4]+ 325.15696 183.4
[M+K]+ 346.08630 172.9
[M+H-H2O]+ 290.12040 160.4
[M+HCOO]- 352.12134 173.8
[M+CH3COO]- 366.13699 200.2
[M+Na-2H]- 328.09781 171.4
[M]+ 307.12259 163.9
[M]- 307.12369 163.9
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.