PubChemLite - Schembl3923964 (C25H18F3N3O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=CS2(=O)=O)C3=C(C4=CC(=C(C=C4N(C3=O)CC5=CC=C(C=C5)F)F)F)O

InChI

InChI=1S/C25H18F3N3O6S2/c1-38(34,35)30-15-6-7-19-22(8-15)39(36,37)12-20(29-19)23-24(32)16-9-17(27)18(28)10-21(16)31(25(23)33)11-13-2-4-14(26)5-3-13/h2-10,12,29-30,32H,11H2,1H3

InChIKey

IUBJUKZYHCDHPU-UHFFFAOYSA-N

Compound name

N-[3-[6,7-difluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,4-benzothiazin-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]+	578.06618	226.8
[M+Na]+	600.04812	237.7
[M-H]-	576.05162	228.7
[M+NH4]+	595.09272	230.4
[M+K]+	616.02206	228.6
[M+H-H2O]+	560.05616	214.9
[M+HCOO]-	622.05710	228.5
[M+CH3COO]-	636.07275	231.7
[M+Na-2H]-	598.03357	230.9
[M]+	577.05835	229.3
[M]-	577.05945	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.06618

226.8

[M+Na]+

600.04812

237.7

[M-H]-

576.05162

228.7

[M+NH4]+

595.09272

230.4

[M+K]+

616.02206

228.6

[M+H-H2O]+

560.05616

214.9

[M+HCOO]-

622.05710

228.5

[M+CH3COO]-

636.07275

231.7

[M+Na-2H]-

598.03357

230.9

[M]+

577.05835

229.3

[M]-

577.05945

229.3

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

Schembl3923964

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe