PubChemLite - Schembl6232681 (C23H20FN3O7S)

Structural Information

Molecular Formula

SMILES

C1CC1CCN2C3=C(C=C(C=C3)F)C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)OCC(=O)O)O

InChI

InChI=1S/C23H20FN3O7S/c24-13-3-6-17-15(9-13)21(30)20(23(31)27(17)8-7-12-1-2-12)22-25-16-5-4-14(34-11-19(28)29)10-18(16)35(32,33)26-22/h3-6,9-10,12,30H,1-2,7-8,11H2,(H,25,26)(H,28,29)

InChIKey

HSSIVANTQPVYSA-UHFFFAOYSA-N

Compound name

2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetic acid

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]+	502.10788	215.0
[M+Na]+	524.08982	225.4
[M-H]-	500.09332	217.5
[M+NH4]+	519.13442	215.4
[M+K]+	540.06376	217.4
[M+H-H2O]+	484.09786	205.7
[M+HCOO]-	546.09880	220.4
[M+CH3COO]-	560.11445	220.4
[M+Na-2H]-	522.07527	215.8
[M]+	501.10005	221.7
[M]-	501.10115	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.10788

215.0

[M+Na]+

524.08982

225.4

[M-H]-

500.09332

217.5

[M+NH4]+

519.13442

215.4

[M+K]+

540.06376

217.4

[M+H-H2O]+

484.09786

205.7

[M+HCOO]-

546.09880

220.4

[M+CH3COO]-

560.11445

220.4

[M+Na-2H]-

522.07527

215.8

[M]+

501.10005

221.7

[M]-

501.10115

221.7

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

Schembl6232681

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe