CID 3045776

Endo-(+-)-3-(7-methyl-6-(2-propynyl)-6-azabicyclo(3.2.1)oct-1-yl)phenol hydrochloride

Structural Information

Molecular Formula

C₁₇H₂₁NO

SMILES

CC1C2(CCCC(C2)N1CC#C)C3=CC(=CC=C3)O

InChI

InChI=1S/C17H21NO/c1-3-10-18-13(2)17(9-5-7-15(18)12-17)14-6-4-8-16(19)11-14/h1,4,6,8,11,13,15,19H,5,7,9-10,12H2,2H3

InChIKey

KPQQISFEFOUPIZ-UHFFFAOYSA-N

Compound name

3-(7-methyl-6-prop-2-ynyl-6-azabicyclo[3.2.1]octan-1-yl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 255.16231 Da
Monoisotopic Mass: 3.3
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]+	256.169586	163.2
[M+Na]+	278.151528	173.6
[M-H]-	254.155034	164.5
[M+NH4]+	273.196133	181.6
[M+K]+	294.125468	163.7
[M+H-H2O]+	238.159570	150.8
[M+HCOO]-	300.160511	173.8
[M+CH3COO]-	314.176161	172.5
[M+Na-2H]-	276.136976	164.6
[M]+	255.16176142	155.0
[M]-	255.16285858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.