CID 138393940

Ns00073703

Structural Information

Molecular Formula

C₁₆H₂₂ClN₃O₂

SMILES

COC1=C(C=CC(=C1Cl)N)C(=O)N[C@H]2CCN3CCC[C@H]2C3

InChI

InChI=1S/C16H22ClN3O2/c1-22-15-11(4-5-12(18)14(15)17)16(21)19-13-6-8-20-7-2-3-10(13)9-20/h4-5,10,13H,2-3,6-9,18H2,1H3,(H,19,21)/t10-,13-/m0/s1

InChIKey

YFUAYKVMQVBSNG-GWCFXTLKSA-N

Compound name

4-amino-N-[(4S,5S)-1-azabicyclo[3.3.1]nonan-4-yl]-3-chloro-2-methoxybenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 323.14005 Da
Monoisotopic Mass: 2.1
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]+	324.147326	174.7
[M+Na]+	346.129268	179.7
[M-H]-	322.132774	177.8
[M+NH4]+	341.173873	189.2
[M+K]+	362.103208	174.8
[M+H-H2O]+	306.137310	167.2
[M+HCOO]-	368.138251	185.9
[M+CH3COO]-	382.153901	212.7
[M+Na-2H]-	344.114716	176.5
[M]+	323.13950142	171.6
[M]-	323.14059858	171.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.