CID 133002

Pg 9 cpd

Structural Information

Molecular Formula

C₁₇H₂₂BrNO₂

SMILES

CC(C1=CC=C(C=C1)Br)C(=O)OC2CC3CCC(C2)N3C

InChI

InChI=1S/C17H22BrNO2/c1-11(12-3-5-13(18)6-4-12)17(20)21-16-9-14-7-8-15(10-16)19(14)2/h3-6,11,14-16H,7-10H2,1-2H3

InChIKey

GHDWIFTUSXQYGK-UHFFFAOYSA-N

Compound name

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-bromophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 7
Patents: 351.0834 Da
Monoisotopic Mass: 3.7
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]+	352.09068	181.2
[M+Na]+	374.07262	189.2
[M-H]-	350.07612	187.6
[M+NH4]+	369.11722	199.9
[M+K]+	390.04656	178.3
[M+H-H2O]+	334.08066	180.4
[M+HCOO]-	396.08160	194.2
[M+CH3COO]-	410.09725	209.9
[M+Na-2H]-	372.05807	181.2
[M]+	351.08285	198.1
[M]-	351.08395	198.1

Literature stripe

literature stripe

Patent stripe

patents stripe