PubChemLite - Chembl255107 (C23H20FN5O6S2)

Structural Information

Molecular Formula

SMILES

CN(C1=CC2=C(C=C1)N/C(=C\3/C(=O)C4=CC=CN4N(C3=O)CC5=CC=C(C=C5)F)/NS2(=O)=O)S(=O)(=O)C

InChI

InChI=1S/C23H20FN5O6S2/c1-27(36(2,32)33)16-9-10-17-19(12-16)37(34,35)26-22(25-17)20-21(30)18-4-3-11-28(18)29(23(20)31)13-14-5-7-15(24)8-6-14/h3-12,25-26H,13H2,1-2H3/b22-20+

InChIKey

NUQMFBNYYKWAEI-LSDHQDQOSA-N

Compound name

N-[(3E)-3-[1-[(4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide

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]+	546.09118	222.6
[M+Na]+	568.07312	234.1
[M-H]-	544.07662	227.1
[M+NH4]+	563.11772	227.5
[M+K]+	584.04706	225.8
[M+H-H2O]+	528.08116	214.4
[M+HCOO]-	590.08210	226.8
[M+CH3COO]-	604.09775	228.9
[M+Na-2H]-	566.05857	226.3
[M]+	545.08335	227.4
[M]-	545.08445	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.09118

222.6

[M+Na]+

568.07312

234.1

[M-H]-

544.07662

227.1

[M+NH4]+

563.11772

227.5

[M+K]+

584.04706

225.8

[M+H-H2O]+

528.08116

214.4

[M+HCOO]-

590.08210

226.8

[M+CH3COO]-

604.09775

228.9

[M+Na-2H]-

566.05857

226.3

[M]+

545.08335

227.4

[M]-

545.08445

227.4

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

Chembl255107

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe