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

[(1R,5S)-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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	338.075026	176.2
[M+Na]+	360.056968	185.0
[M-H]-	336.060474	182.7
[M+NH4]+	355.101573	195.6
[M+K]+	376.030908	173.9
[M+H-H2O]+	320.065010	175.4
[M+HCOO]-	382.065951	190.6
[M+CH3COO]-	396.081601	206.3
[M+Na-2H]-	358.042416	177.9
[M]+	337.06720142	193.4
[M]-	337.06829858	193.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.