PubChemLite - 3-quinolinecarboxylic acid, 7-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo- (C19H19FN6O5S2)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)S(=O)(=O)C5=NN=C(S5)N)F)C(=O)O

InChI

InChI=1S/C19H19FN6O5S2/c20-13-7-11-14(26(10-1-2-10)9-12(16(11)27)17(28)29)8-15(13)24-3-5-25(6-4-24)33(30,31)19-23-22-18(21)32-19/h7-10H,1-6H2,(H2,21,22)(H,28,29)

InChIKey

QOLURQDHMDPAFK-UHFFFAOYSA-N

Compound name

7-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]piperazin-1-yl]-1-cyclopropyl-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]+	495.09151	211.1
[M+Na]+	517.07345	221.6
[M-H]-	493.07695	215.5
[M+NH4]+	512.11805	209.6
[M+K]+	533.04739	211.7
[M+H-H2O]+	477.08149	203.8
[M+HCOO]-	539.08243	214.3
[M+CH3COO]-	553.09808	216.5
[M+Na-2H]-	515.05890	209.3
[M]+	494.08368	214.3
[M]-	494.08478	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.09151

211.1

[M+Na]+

517.07345

221.6

[M-H]-

493.07695

215.5

[M+NH4]+

512.11805

209.6

[M+K]+

533.04739

211.7

[M+H-H2O]+

477.08149

203.8

[M+HCOO]-

539.08243

214.3

[M+CH3COO]-

553.09808

216.5

[M+Na-2H]-

515.05890

209.3

[M]+

494.08368

214.3

[M]-

494.08478

214.3

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-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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