PubChemLite - Schembl8734032 (C20H18FN5O3S)

Structural Information

Molecular Formula

SMILES

CC1N2C3=CC(=C(C=C3C(=O)C(=C2S1)C(=O)O)F)N4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C20H18FN5O3S/c1-11-26-14-10-15(24-5-7-25(8-6-24)20-22-3-2-4-23-20)13(21)9-12(14)17(27)16(19(28)29)18(26)30-11/h2-4,9-11H,5-8H2,1H3,(H,28,29)

InChIKey

VHQGPENPUBXIBB-UHFFFAOYSA-N

Compound name

6-fluoro-1-methyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic 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]+	428.11873	199.3
[M+Na]+	450.10067	206.9
[M-H]-	426.10417	200.4
[M+NH4]+	445.14527	197.6
[M+K]+	466.07461	202.7
[M+H-H2O]+	410.10871	181.1
[M+HCOO]-	472.10965	201.9
[M+CH3COO]-	486.12530	204.7
[M+Na-2H]-	448.08612	198.2
[M]+	427.11090	207.1
[M]-	427.11200	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.11873

199.3

[M+Na]+

450.10067

206.9

[M-H]-

426.10417

200.4

[M+NH4]+

445.14527

197.6

[M+K]+

466.07461

202.7

[M+H-H2O]+

410.10871

181.1

[M+HCOO]-

472.10965

201.9

[M+CH3COO]-

486.12530

204.7

[M+Na-2H]-

448.08612

198.2

[M]+

427.11090

207.1

[M]-

427.11200

207.1

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

Schembl8734032

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe