Ono-2952 (C22H20ClFN2O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CC2(CC2)C3=C([C@@H]1C4=C(C=C(C=C4)Cl)OC)NC5=C3C(=CC=C5)F

InChI

InChI=1S/C22H20ClFN2O2/c1-12(27)26-11-22(8-9-22)19-18-15(24)4-3-5-16(18)25-20(19)21(26)14-7-6-13(23)10-17(14)28-2/h3-7,10,21,25H,8-9,11H2,1-2H3/t21-/m0/s1

InChIKey

ZBQMTQGDBFZUBG-NRFANRHFSA-N

Compound name

1-[(1S)-1-(4-chloro-2-methoxyphenyl)-5-fluorospiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone

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]+	399.126996	194.2
[M+Na]+	421.108938	207.2
[M-H]-	397.112444	200.2
[M+NH4]+	416.153543	204.6
[M+K]+	437.082878	198.1
[M+H-H2O]+	381.116980	185.4
[M+HCOO]-	443.117921	204.2
[M+CH3COO]-	457.133571	203.4
[M+Na-2H]-	419.094386	194.3
[M]+	398.11917142	198.8
[M]-	398.12026858	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.126996

194.2

[M+Na]+

421.108938

207.2

[M-H]-

397.112444

200.2

[M+NH4]+

416.153543

204.6

[M+K]+

437.082878

198.1

[M+H-H2O]+

381.116980

185.4

[M+HCOO]-

443.117921

204.2

[M+CH3COO]-

457.133571

203.4

[M+Na-2H]-

419.094386

194.3

[M]+

398.11917142

198.8

[M]-

398.12026858

198.8

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

Ono-2952

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe