PubChemLite - Schembl4713767 (C19H20F3N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3CCNC(C3)CF)F)C(=O)C(=CN2[C@@H]4C[C@@H]4F)C(=O)O

InChI

InChI=1S/C19H20F3N3O4/c1-29-18-15-10(4-13(22)16(18)24-3-2-23-9(6-20)7-24)17(26)11(19(27)28)8-25(15)14-5-12(14)21/h4,8-9,12,14,23H,2-3,5-7H2,1H3,(H,27,28)/t9?,12-,14+/m0/s1

InChIKey

KRJPGQXOZRYKCO-RAYMKUHOSA-N

Compound name

6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[3-(fluoromethyl)piperazin-1-yl]-8-methoxy-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	199.0
[M+Na]+	434.12982	209.4
[M-H]-	410.13332	199.7
[M+NH4]+	429.17442	201.0
[M+K]+	450.10376	200.4
[M+H-H2O]+	394.13786	186.8
[M+HCOO]-	456.13880	207.2
[M+CH3COO]-	470.15445	225.1
[M+Na-2H]-	432.11527	194.9
[M]+	411.14005	197.0
[M]-	411.14115	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.14788

199.0

[M+Na]+

434.12982

209.4

[M-H]-

410.13332

199.7

[M+NH4]+

429.17442

201.0

[M+K]+

450.10376

200.4

[M+H-H2O]+

394.13786

186.8

[M+HCOO]-

456.13880

207.2

[M+CH3COO]-

470.15445

225.1

[M+Na-2H]-

432.11527

194.9

[M]+

411.14005

197.0

[M]-

411.14115

197.0

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

Schembl4713767

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe