PubChemLite - Ia 4 (C20H22ClN3OS)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C2=C3C(=C(C=C2)CO)SC4=C(C3=N1)C=CC(=C4)Cl

InChI

InChI=1S/C20H22ClN3OS/c1-3-23(4-2)9-10-24-16-8-5-13(12-25)20-18(16)19(22-24)15-7-6-14(21)11-17(15)26-20/h5-8,11,25H,3-4,9-10,12H2,1-2H3

InChIKey

SRBMBMSGNPWLNM-UHFFFAOYSA-N

Compound name

[5-chloro-14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[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]+	388.12450	190.4
[M+Na]+	410.10644	200.9
[M-H]-	386.10994	193.6
[M+NH4]+	405.15104	206.5
[M+K]+	426.08038	193.9
[M+H-H2O]+	370.11448	183.4
[M+HCOO]-	432.11542	199.4
[M+CH3COO]-	446.13107	200.4
[M+Na-2H]-	408.09189	192.9
[M]+	387.11667	200.8
[M]-	387.11777	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.12450

190.4

[M+Na]+

410.10644

200.9

[M-H]-

386.10994

193.6

[M+NH4]+

405.15104

206.5

[M+K]+

426.08038

193.9

[M+H-H2O]+

370.11448

183.4

[M+HCOO]-

432.11542

199.4

[M+CH3COO]-

446.13107

200.4

[M+Na-2H]-

408.09189

192.9

[M]+

387.11667

200.8

[M]-

387.11777

200.8

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

Ia 4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe