CID 120644

1-alpha-h,5-alpha-h-tropan-3-alpha-ol, m-bromophenylacetate, hydrochloride

Structural Information

Molecular Formula
C16H20BrNO2
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)CC3=CC(=CC=C3)Br
InChI
InChI=1S/C16H20BrNO2/c1-18-13-5-6-14(18)10-15(9-13)20-16(19)8-11-3-2-4-12(17)7-11/h2-4,7,13-15H,5-6,8-10H2,1H3/t13-,14+,15?
InChIKey
PSVRJXFSQANCRS-YIONKMFJSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-bromophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.06775 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.07503 176.2
[M+Na]+ 360.05697 185.0
[M-H]- 336.06047 182.7
[M+NH4]+ 355.10157 195.6
[M+K]+ 376.03091 173.9
[M+H-H2O]+ 320.06501 175.4
[M+HCOO]- 382.06595 190.6
[M+CH3COO]- 396.08160 206.3
[M+Na-2H]- 358.04242 177.9
[M]+ 337.06720 193.4
[M]- 337.06830 193.4
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.