CID 41813

6-azabicyclo(3.2.1)octane, 6,7-dimethyl-1-(m-hydroxyphenyl)-, hexanoate (ester), hydrobromide

Structural Information

Molecular Formula

C₂₁H₃₁NO₂

SMILES

CCCCCC(=O)OC1=CC=CC(=C1)C23CCCC(C2)N(C3C)C

InChI

InChI=1S/C21H31NO2/c1-4-5-6-12-20(23)24-19-11-7-9-17(14-19)21-13-8-10-18(15-21)22(3)16(21)2/h7,9,11,14,16,18H,4-6,8,10,12-13,15H2,1-3H3

InChIKey

XMAMABWRIRPZBN-UHFFFAOYSA-N

Compound name

[3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 329.23547 Da
Monoisotopic Mass: 5.2
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]+	330.242746	184.5
[M+Na]+	352.224688	189.2
[M-H]-	328.228194	187.9
[M+NH4]+	347.269293	202.5
[M+K]+	368.198628	184.8
[M+H-H2O]+	312.232730	176.7
[M+HCOO]-	374.233671	199.2
[M+CH3COO]-	388.249321	211.9
[M+Na-2H]-	350.210136	183.8
[M]+	329.23492142	185.0
[M]-	329.23601858	185.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe