PubChemLite - Ia 4 n-oxide (C20H22ClN3O2S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C2=C3C(=C(C=C2)CO)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl

InChI

InChI=1S/C20H22ClN3O2S/c1-3-22(4-2)9-10-23-16-8-5-13(12-25)20-18(16)19(24(23)26)15-7-6-14(21)11-17(15)27-20/h5-8,11,25H,3-4,9-10,12H2,1-2H3

InChIKey

UZIZCDFYYXJCMO-UHFFFAOYSA-N

Compound name

[5-chloro-14-[2-(diethylamino)ethyl]-15-oxido-8-thia-14-aza-15-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methanol

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]+	404.11940	193.6
[M+Na]+	426.10134	202.3
[M-H]-	402.10484	195.4
[M+NH4]+	421.14594	207.5
[M+K]+	442.07528	191.0
[M+H-H2O]+	386.10938	191.2
[M+HCOO]-	448.11032	201.3
[M+CH3COO]-	462.12597	217.5
[M+Na-2H]-	424.08679	197.3
[M]+	403.11157	200.9
[M]-	403.11267	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.11940

193.6

[M+Na]+

426.10134

202.3

[M-H]-

402.10484

195.4

[M+NH4]+

421.14594

207.5

[M+K]+

442.07528

191.0

[M+H-H2O]+

386.10938

191.2

[M+HCOO]-

448.11032

201.3

[M+CH3COO]-

462.12597

217.5

[M+Na-2H]-

424.08679

197.3

[M]+

403.11157

200.9

[M]-

403.11267

200.9

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

Ia 4 n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe