PubChemLite - 477931-14-9 (C21H18FN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)

InChIKey

QEMCDXCXSVPAAB-UHFFFAOYSA-N

Compound name

1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-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]+	428.10750	201.6
[M+Na]+	450.08944	214.2
[M-H]-	426.09294	205.7
[M+NH4]+	445.13404	206.1
[M+K]+	466.06338	205.0
[M+H-H2O]+	410.09748	191.7
[M+HCOO]-	472.09842	209.9
[M+CH3COO]-	486.11407	209.0
[M+Na-2H]-	448.07489	203.8
[M]+	427.09967	205.9
[M]-	427.10077	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.10750

201.6

[M+Na]+

450.08944

214.2

[M-H]-

426.09294

205.7

[M+NH4]+

445.13404

206.1

[M+K]+

466.06338

205.0

[M+H-H2O]+

410.09748

191.7

[M+HCOO]-

472.09842

209.9

[M+CH3COO]-

486.11407

209.0

[M+Na-2H]-

448.07489

203.8

[M]+

427.09967

205.9

[M]-

427.10077

205.9

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

477931-14-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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