10,11-dihydro-5h-benzo(4,5)cyclohepta(1,2-b)pyridin-5-one o-(3-alpha-tropanyl)oxime oxalate (C22H25N3O)

Structural Information

Molecular Formula

SMILES

CN1[C@@H]2CC[C@H]1CC(C2)O/N=C\3/C4=C(CCC5=CC=CC=C53)N=CC=C4

InChI

InChI=1S/C22H25N3O/c1-25-16-9-10-17(25)14-18(13-16)26-24-22-19-6-3-2-5-15(19)8-11-21-20(22)7-4-12-23-21/h2-7,12,16-18H,8-11,13-14H2,1H3/b24-22+/t16-,17+,18?

InChIKey

KYRJDJAVERLCJW-VTAURYHESA-N

Compound name

(E)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-imine

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]+	348.207046	184.0
[M+Na]+	370.188988	189.5
[M-H]-	346.192494	190.7
[M+NH4]+	365.233593	199.1
[M+K]+	386.162928	185.8
[M+H-H2O]+	330.197030	174.8
[M+HCOO]-	392.197971	198.2
[M+CH3COO]-	406.213621	192.6
[M+Na-2H]-	368.174436	186.9
[M]+	347.19922142	178.9
[M]-	347.20031858	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.207046

184.0

[M+Na]+

370.188988

189.5

[M-H]-

346.192494

190.7

[M+NH4]+

365.233593

199.1

[M+K]+

386.162928

185.8

[M+H-H2O]+

330.197030

174.8

[M+HCOO]-

392.197971

198.2

[M+CH3COO]-

406.213621

192.6

[M+Na-2H]-

368.174436

186.9

[M]+

347.19922142

178.9

[M]-

347.20031858

178.9

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

10,11-dihydro-5h-benzo(4,5)cyclohepta(1,2-b)pyridin-5-one o-(3-alpha-tropanyl)oxime oxalate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe