CID 217713

Brn 1687474

Structural Information

Molecular Formula

C₁₈H₂₅ClN₂O

SMILES

CC1=C(C=CC=C1Cl)NC(=O)CCN2CCC[C@@H]3[C@@H]2CCC3

InChI

InChI=1S/C18H25ClN2O/c1-13-15(19)7-3-8-16(13)20-18(22)10-12-21-11-4-6-14-5-2-9-17(14)21/h3,7-8,14,17H,2,4-6,9-12H2,1H3,(H,20,22)/t14-,17+/m1/s1

InChIKey

FXKALRZPDRNRSI-PBHICJAKSA-N

Compound name

3-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-(3-chloro-2-methylphenyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 320.16553 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]+	321.172806	179.1
[M+Na]+	343.154748	183.9
[M-H]-	319.158254	183.8
[M+NH4]+	338.199353	195.3
[M+K]+	359.128688	177.7
[M+H-H2O]+	303.162790	171.3
[M+HCOO]-	365.163731	191.3
[M+CH3COO]-	379.179381	208.9
[M+Na-2H]-	341.140196	177.8
[M]+	320.16498142	176.5
[M]-	320.16607858	176.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.