PubChemLite - Schembl6690316 (C21H18FN3O5S)

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)O)O

InChI

InChI=1S/C21H18FN3O5S/c22-12-3-6-16-14(9-12)19(27)18(21(28)25(16)8-7-11-1-2-11)20-23-15-5-4-13(26)10-17(15)31(29,30)24-20/h3-6,9-11,26-27H,1-2,7-8H2,(H,23,24)

InChIKey

HZLKEHOLGHXNPT-UHFFFAOYSA-N

Compound name

1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinolin-2-one

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]+	444.10240	203.7
[M+Na]+	466.08434	216.2
[M-H]-	442.08784	206.8
[M+NH4]+	461.12894	207.0
[M+K]+	482.05828	206.9
[M+H-H2O]+	426.09238	194.5
[M+HCOO]-	488.09332	210.5
[M+CH3COO]-	502.10897	210.6
[M+Na-2H]-	464.06979	205.4
[M]+	443.09457	208.3
[M]-	443.09567	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.10240

203.7

[M+Na]+

466.08434

216.2

[M-H]-

442.08784

206.8

[M+NH4]+

461.12894

207.0

[M+K]+

482.05828

206.9

[M+H-H2O]+

426.09238

194.5

[M+HCOO]-

488.09332

210.5

[M+CH3COO]-

502.10897

210.6

[M+Na-2H]-

464.06979

205.4

[M]+

443.09457

208.3

[M]-

443.09567

208.3

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

Schembl6690316

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe