PubChemLite - Cadrofloxacin (C19H20F3N3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1)C2=C(C=C3C(=C2OC(F)F)N(C=C(C3=O)C(=O)O)C4CC4)F

InChI

InChI=1S/C19H20F3N3O4/c1-9-7-24(5-4-23-9)15-13(20)6-11-14(17(15)29-19(21)22)25(10-2-3-10)8-12(16(11)26)18(27)28/h6,8-10,19,23H,2-5,7H2,1H3,(H,27,28)/t9-/m0/s1

InChIKey

QBDBUKJBJJWZMG-VIFPVBQESA-N

Compound name

1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(3S)-3-methylpiperazin-1-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]+	412.14788	196.7
[M+Na]+	434.12982	205.9
[M-H]-	410.13332	197.1
[M+NH4]+	429.17442	198.3
[M+K]+	450.10376	197.5
[M+H-H2O]+	394.13786	184.6
[M+HCOO]-	456.13880	204.1
[M+CH3COO]-	470.15445	224.7
[M+Na-2H]-	432.11527	192.5
[M]+	411.14005	193.8
[M]-	411.14115	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.14788

196.7

[M+Na]+

434.12982

205.9

[M-H]-

410.13332

197.1

[M+NH4]+

429.17442

198.3

[M+K]+

450.10376

197.5

[M+H-H2O]+

394.13786

184.6

[M+HCOO]-

456.13880

204.1

[M+CH3COO]-

470.15445

224.7

[M+Na-2H]-

432.11527

192.5

[M]+

411.14005

193.8

[M]-

411.14115

193.8

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

Cadrofloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe