CID 146049245

Tert-butyl 5-(6-bromopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

Structural Information

Molecular Formula
C17H22BrN3O3
SMILES
CC(C)(C)OC(=O)N1CC2CCC1CN2C(=O)C3=CN=C(C=C3)Br
InChI
InChI=1S/C17H22BrN3O3/c1-17(2,3)24-16(23)21-10-12-5-6-13(21)9-20(12)15(22)11-4-7-14(18)19-8-11/h4,7-8,12-13H,5-6,9-10H2,1-3H3
InChIKey
JXJIRAUZMSUKEB-UHFFFAOYSA-N
Compound name
tert-butyl 5-(6-bromopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.08444 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.09172 187.8
[M+Na]+ 418.07366 193.8
[M-H]- 394.07716 186.1
[M+NH4]+ 413.11826 203.1
[M+K]+ 434.04760 184.6
[M+H-H2O]+ 378.08170 186.6
[M+HCOO]- 440.08264 190.5
[M+CH3COO]- 454.09829 219.2
[M+Na-2H]- 416.05911 195.4
[M]+ 395.08389 208.1
[M]- 395.08499 208.1
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.