CID 41811

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

Structural Information

Molecular Formula

C₁₈H₂₅NO₂

SMILES

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

InChI

InChI=1S/C18H25NO2/c1-4-17(20)21-16-9-5-7-14(11-16)18-10-6-8-15(12-18)19(3)13(18)2/h5,7,9,11,13,15H,4,6,8,10,12H2,1-3H3

InChIKey

NZIIUCRTIWXMPW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 287.18854 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]+	288.195816	170.7
[M+Na]+	310.177758	176.9
[M-H]-	286.181264	174.9
[M+NH4]+	305.222363	190.6
[M+K]+	326.151698	173.2
[M+H-H2O]+	270.185800	163.6
[M+HCOO]-	332.186741	186.6
[M+CH3COO]-	346.202391	203.0
[M+Na-2H]-	308.163206	171.8
[M]+	287.18799142	170.3
[M]-	287.18908858	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe