Danofloxacin (C19H20FN3O3)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H]2C[C@H]1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1

InChIKey

QMLVECGLEOSESV-RYUDHWBXSA-N

Compound name

1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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]+	358.156136	187.7
[M+Na]+	380.138078	199.1
[M-H]-	356.141584	192.5
[M+NH4]+	375.182683	197.6
[M+K]+	396.112018	190.6
[M+H-H2O]+	340.146120	179.9
[M+HCOO]-	402.147061	199.9
[M+CH3COO]-	416.162711	196.7
[M+Na-2H]-	378.123526	183.8
[M]+	357.14831142	190.0
[M]-	357.14940858	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.156136

187.7

[M+Na]+

380.138078

199.1

[M-H]-

356.141584

192.5

[M+NH4]+

375.182683

197.6

[M+K]+

396.112018

190.6

[M+H-H2O]+

340.146120

179.9

[M+HCOO]-

402.147061

199.9

[M+CH3COO]-

416.162711

196.7

[M+Na-2H]-

378.123526

183.8

[M]+

357.14831142

190.0

[M]-

357.14940858

190.0

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

Danofloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe