PubChemLite - Ia-3 n-oxide (C20H22ClN3OS)

Structural Information

Molecular Formula

SMILES

CC[N+](CC)(CCN1C2=C3C(=C(C=C2)C)SC4=C(C3=N1)C=CC(=C4)Cl)[O-]

InChI

InChI=1S/C20H22ClN3OS/c1-4-24(25,5-2)11-10-23-16-9-6-13(3)20-18(16)19(22-23)15-8-7-14(21)12-17(15)26-20/h6-9,12H,4-5,10-11H2,1-3H3

InChIKey

IHRJJVWYJPRNNR-UHFFFAOYSA-N

Compound name

2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide

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]+	388.12450	192.4
[M+Na]+	410.10644	201.9
[M-H]-	386.10994	195.4
[M+NH4]+	405.15104	207.9
[M+K]+	426.08038	190.2
[M+H-H2O]+	370.11448	189.7
[M+HCOO]-	432.11542	200.7
[M+CH3COO]-	446.13107	216.5
[M+Na-2H]-	408.09189	198.6
[M]+	387.11667	199.3
[M]-	387.11777	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.12450

192.4

[M+Na]+

410.10644

201.9

[M-H]-

386.10994

195.4

[M+NH4]+

405.15104

207.9

[M+K]+

426.08038

190.2

[M+H-H2O]+

370.11448

189.7

[M+HCOO]-

432.11542

200.7

[M+CH3COO]-

446.13107

216.5

[M+Na-2H]-

408.09189

198.6

[M]+

387.11667

199.3

[M]-

387.11777

199.3

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

Ia-3 n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe