CID 137964043

Benzyl (1s,2r,4r)-2-(bromomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

Structural Information

Molecular Formula
C15H18BrNO2
SMILES
C1C[C@H]2[C@@H](C[C@@H]1N2C(=O)OCC3=CC=CC=C3)CBr
InChI
InChI=1S/C15H18BrNO2/c16-9-12-8-13-6-7-14(12)17(13)15(18)19-10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t12-,13+,14-/m0/s1
InChIKey
RCMWGXISMDABBX-MJBXVCDLSA-N
Compound name
benzyl (1S,2R,4R)-2-(bromomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.0521 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.05938 175.0
[M+Na]+ 346.04132 184.6
[M-H]- 322.04482 182.0
[M+NH4]+ 341.08592 196.6
[M+K]+ 362.01526 173.9
[M+H-H2O]+ 306.04936 174.8
[M+HCOO]- 368.05030 192.0
[M+CH3COO]- 382.06595 201.6
[M+Na-2H]- 344.02677 176.2
[M]+ 323.05155 193.5
[M]- 323.05265 193.5
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.