PubChemLite - Chembl253752 (C22H17ClFN5O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)N/C(=C\3/C(=O)C4=CC=CN4N(C3=O)CC5=CC(=C(C=C5)F)Cl)/NS2(=O)=O

InChI

InChI=1S/C22H17ClFN5O6S2/c1-36(32,33)26-13-5-7-16-18(10-13)37(34,35)27-21(25-16)19-20(30)17-3-2-8-28(17)29(22(19)31)11-12-4-6-15(24)14(23)9-12/h2-10,25-27H,11H2,1H3/b21-19+

InChIKey

XCGBSEWCYHCDNB-XUTLUUPISA-N

Compound name

N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-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]+	566.03658	223.1
[M+Na]+	588.01852	236.1
[M-H]-	564.02202	227.0
[M+NH4]+	583.06312	228.0
[M+K]+	603.99246	226.4
[M+H-H2O]+	548.02656	216.1
[M+HCOO]-	610.02750	222.9
[M+CH3COO]-	624.04315	229.3
[M+Na-2H]-	586.00397	226.9
[M]+	565.02875	229.1
[M]-	565.02985	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.03658

223.1

[M+Na]+

588.01852

236.1

[M-H]-

564.02202

227.0

[M+NH4]+

583.06312

228.0

[M+K]+

603.99246

226.4

[M+H-H2O]+

548.02656

216.1

[M+HCOO]-

610.02750

222.9

[M+CH3COO]-

624.04315

229.3

[M+Na-2H]-

586.00397

226.9

[M]+

565.02875

229.1

[M]-

565.02985

229.1

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

Chembl253752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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