PubChemLite - Schembl6741396 (C21H20FN3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)F)O

InChI

InChI=1S/C21H20FN3O4S/c1-12(2)9-10-25-16-6-4-3-5-14(16)19(26)18(21(25)27)20-23-15-8-7-13(22)11-17(15)30(28,29)24-20/h3-8,11-12,26H,9-10H2,1-2H3,(H,23,24)

InChIKey

SRSIQPSVGRKRHE-UHFFFAOYSA-N

Compound name

3-(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)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]+	430.12312	198.4
[M+Na]+	452.10506	209.4
[M-H]-	428.10856	199.5
[M+NH4]+	447.14966	207.5
[M+K]+	468.07900	201.6
[M+H-H2O]+	412.11310	188.2
[M+HCOO]-	474.11404	205.2
[M+CH3COO]-	488.12969	206.1
[M+Na-2H]-	450.09051	200.3
[M]+	429.11529	201.3
[M]-	429.11639	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.12312

198.4

[M+Na]+

452.10506

209.4

[M-H]-

428.10856

199.5

[M+NH4]+

447.14966

207.5

[M+K]+

468.07900

201.6

[M+H-H2O]+

412.11310

188.2

[M+HCOO]-

474.11404

205.2

[M+CH3COO]-

488.12969

206.1

[M+Na-2H]-

450.09051

200.3

[M]+

429.11529

201.3

[M]-

429.11639

201.3

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

Schembl6741396

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe