PubChemLite - (e)-3-[[5-chloro-3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-3-quinolyl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-8-yl]oxy]prop-2-enamide (C24H20ClFN4O6S)

Structural Information

Molecular Formula

SMILES

C1CC1CCN2C3=C(C=C(C=C3)F)C(=C(C2=O)C4=NS(=O)(=O)C5=C(C=CC(=C5N4)Cl)O/C=C/C(=O)N)O

InChI

InChI=1S/C24H20ClFN4O6S/c25-15-4-6-17(36-10-8-18(27)31)22-20(15)28-23(29-37(22,34)35)19-21(32)14-11-13(26)3-5-16(14)30(24(19)33)9-7-12-1-2-12/h3-6,8,10-12,32H,1-2,7,9H2,(H2,27,31)(H,28,29)/b10-8+

InChIKey

UYNONWIGIVSYSC-CSKARUKUSA-N

Compound name

(E)-3-[[5-chloro-3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-8-yl]oxy]prop-2-enamide

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]+	547.08492	219.6
[M+Na]+	569.06686	230.8
[M-H]-	545.07036	222.8
[M+NH4]+	564.11146	219.6
[M+K]+	585.04080	221.3
[M+H-H2O]+	529.07490	211.2
[M+HCOO]-	591.07584	222.4
[M+CH3COO]-	605.09149	224.9
[M+Na-2H]-	567.05231	219.6
[M]+	546.07709	227.3
[M]-	546.07819	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.08492

219.6

[M+Na]+

569.06686

230.8

[M-H]-

545.07036

222.8

[M+NH4]+

564.11146

219.6

[M+K]+

585.04080

221.3

[M+H-H2O]+

529.07490

211.2

[M+HCOO]-

591.07584

222.4

[M+CH3COO]-

605.09149

224.9

[M+Na-2H]-

567.05231

219.6

[M]+

546.07709

227.3

[M]-

546.07819

227.3

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

(e)-3-[[5-chloro-3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-3-quinolyl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-8-yl]oxy]prop-2-enamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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