PubChemLite - Chembl258423 (C21H22N6O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)/C(=C/2\NC3=C(C=C(C=C3)NS(=O)(=O)C)S(=O)(=O)N2)/C(=O)C4=CC(=CN41)C#N

InChI

InChI=1S/C21H22N6O6S2/c1-12(2)6-7-26-21(29)18(19(28)16-8-13(10-22)11-27(16)26)20-23-15-5-4-14(24-34(3,30)31)9-17(15)35(32,33)25-20/h4-5,8-9,11-12,23-25H,6-7H2,1-3H3/b20-18+

InChIKey

WRGSQJMUFUKMSI-CZIZESTLSA-N

Compound name

N-[(3E)-3-[6-cyano-1-(3-methylbutyl)-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	519.11153	230.5
[M+Na]+	541.09347	241.8
[M-H]-	517.09697	230.2
[M+NH4]+	536.13807	235.1
[M+K]+	557.06741	233.3
[M+H-H2O]+	501.10151	218.0
[M+HCOO]-	563.10245	230.4
[M+CH3COO]-	577.11810	243.8
[M+Na-2H]-	539.07892	231.1
[M]+	518.10370	229.7
[M]-	518.10480	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.11153

230.5

[M+Na]+

541.09347

241.8

[M-H]-

517.09697

230.2

[M+NH4]+

536.13807

235.1

[M+K]+

557.06741

233.3

[M+H-H2O]+

501.10151

218.0

[M+HCOO]-

563.10245

230.4

[M+CH3COO]-

577.11810

243.8

[M+Na-2H]-

539.07892

231.1

[M]+

518.10370

229.7

[M]-

518.10480

229.7

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

Chembl258423

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe