CID 129115771

Tert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

Structural Information

Molecular Formula
C17H23BrN2O2
SMILES
CC(C)(C)OC(=O)N1CC2CCC1CN2C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H23BrN2O2/c1-17(2,3)22-16(21)20-11-14-8-9-15(20)10-19(14)13-6-4-12(18)5-7-13/h4-7,14-15H,8-11H2,1-3H3
InChIKey
LDRQAJXMYOUQBV-UHFFFAOYSA-N
Compound name
tert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

366.0943 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.10158 184.3
[M+Na]+ 389.08352 190.6
[M-H]- 365.08702 183.9
[M+NH4]+ 384.12812 202.2
[M+K]+ 405.05746 180.8
[M+H-H2O]+ 349.09156 183.5
[M+HCOO]- 411.09250 188.8
[M+CH3COO]- 425.10815 193.3
[M+Na-2H]- 387.06897 192.4
[M]+ 366.09375 204.0
[M]- 366.09485 204.0
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