PubChemLite - 3-quinolinecarboxylic acid, 7-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-1-piperazinyl]-1-ethyl-6-fluoro-1,4-dihydro-4-oxo- (C18H19FN6O5S2)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)S(=O)(=O)C4=NN=C(S4)N)F)C(=O)O

InChI

InChI=1S/C18H19FN6O5S2/c1-2-23-9-11(16(27)28)15(26)10-7-12(19)14(8-13(10)23)24-3-5-25(6-4-24)32(29,30)18-22-21-17(20)31-18/h7-9H,2-6H2,1H3,(H2,20,21)(H,27,28)

InChIKey

QFXFQZFHZPEEOE-UHFFFAOYSA-N

Compound name

7-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-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]+	483.09151	207.3
[M+Na]+	505.07345	217.3
[M-H]-	481.07695	209.4
[M+NH4]+	500.11805	210.7
[M+K]+	521.04739	209.4
[M+H-H2O]+	465.08149	199.1
[M+HCOO]-	527.08243	209.8
[M+CH3COO]-	541.09808	213.5
[M+Na-2H]-	503.05890	206.2
[M]+	482.08368	209.5
[M]-	482.08478	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.09151

207.3

[M+Na]+

505.07345

217.3

[M-H]-

481.07695

209.4

[M+NH4]+

500.11805

210.7

[M+K]+

521.04739

209.4

[M+H-H2O]+

465.08149

199.1

[M+HCOO]-

527.08243

209.8

[M+CH3COO]-

541.09808

213.5

[M+Na-2H]-

503.05890

206.2

[M]+

482.08368

209.5

[M]-

482.08478

209.5

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

3-quinolinecarboxylic acid, 7-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-1-piperazinyl]-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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