CID 3047380

63445-69-2

Structural Information

Molecular Formula

C₁₉H₂₃NO

SMILES

C[C@@H]1CC(=O)[C@@H]2CCCC[C@H]2N1CC#CC3=CC=CC=C3

InChI

InChI=1S/C19H23NO/c1-15-14-19(21)17-11-5-6-12-18(17)20(15)13-7-10-16-8-3-2-4-9-16/h2-4,8-9,15,17-18H,5-6,11-14H2,1H3/t15-,17-,18-/m1/s1

InChIKey

ZCKXBTXFUADVHY-KBAYOESNSA-N

Compound name

(2R,4aR,8aR)-2-methyl-1-(3-phenylprop-2-ynyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.17798 Da
Monoisotopic Mass: 3.5
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]+	282.185256	168.2
[M+Na]+	304.167198	175.9
[M-H]-	280.170704	170.5
[M+NH4]+	299.211803	181.7
[M+K]+	320.141138	166.7
[M+H-H2O]+	264.175240	153.9
[M+HCOO]-	326.176181	177.6
[M+CH3COO]-	340.191831	176.1
[M+Na-2H]-	302.152646	168.7
[M]+	281.17743142	157.1
[M]-	281.17852858	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.