PubChemLite - 4-acetylofloxacin (C19H20FN3O5)

Structural Information

Molecular Formula

SMILES

CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C(=O)C)F)C(=O)O

InChI

InChI=1S/C19H20FN3O5/c1-10-9-28-18-15-12(17(25)13(19(26)27)8-23(10)15)7-14(20)16(18)22-5-3-21(4-6-22)11(2)24/h7-8,10H,3-6,9H2,1-2H3,(H,26,27)

InChIKey

BYQDIKUYGLIQGN-UHFFFAOYSA-N

Compound name

6-(4-acetylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-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]+	390.14598	192.9
[M+Na]+	412.12792	200.3
[M-H]-	388.13142	194.3
[M+NH4]+	407.17252	200.2
[M+K]+	428.10186	196.7
[M+H-H2O]+	372.13596	181.6
[M+HCOO]-	434.13690	199.2
[M+CH3COO]-	448.15255	223.0
[M+Na-2H]-	410.11337	192.1
[M]+	389.13815	191.6
[M]-	389.13925	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.14598

192.9

[M+Na]+

412.12792

200.3

[M-H]-

388.13142

194.3

[M+NH4]+

407.17252

200.2

[M+K]+

428.10186

196.7

[M+H-H2O]+

372.13596

181.6

[M+HCOO]-

434.13690

199.2

[M+CH3COO]-

448.15255

223.0

[M+Na-2H]-

410.11337

192.1

[M]+

389.13815

191.6

[M]-

389.13925

191.6

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

4-acetylofloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe