Quinidinone (C20H22N2O2)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=CN=C2C=C1)C(=O)C3C[C@H]4CCN3C[C@@H]4C=C

InChI

InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14+,19?/m0/s1

InChIKey

SRFCUPVBYYAMIL-PFCANICASA-N

Compound name

[(4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanone

Related CIDs

2D Structure

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]+	323.175396	174.5
[M+Na]+	345.157338	178.2
[M-H]-	321.160844	171.8
[M+NH4]+	340.201943	190.7
[M+K]+	361.131278	173.0
[M+H-H2O]+	305.165380	164.7
[M+HCOO]-	367.166321	180.6
[M+CH3COO]-	381.181971	181.6
[M+Na-2H]-	343.142786	181.8
[M]+	322.16757142	175.8
[M]-	322.16866858	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.175396

174.5

[M+Na]+

345.157338

178.2

[M-H]-

321.160844

171.8

[M+NH4]+

340.201943

190.7

[M+K]+

361.131278

173.0

[M+H-H2O]+

305.165380

164.7

[M+HCOO]-

367.166321

180.6

[M+CH3COO]-

381.181971

181.6

[M+Na-2H]-

343.142786

181.8

[M]+

322.16757142

175.8

[M]-

322.16866858

175.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Quinidinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe