PubChemLite - 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(3-methylisoindolin-5-yl)-4-oxo-quinoline-3-carboxylic acid (C23H19F3N2O4)

Structural Information

Molecular Formula

SMILES

CC1C2=C(CN1)C=CC(=C2)C3=C(C=C4C(=C3OC(F)F)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C23H19F3N2O4/c1-10-14-6-11(2-3-12(14)8-27-10)18-17(24)7-15-19(21(18)32-23(25)26)28(13-4-5-13)9-16(20(15)29)22(30)31/h2-3,6-7,9-10,13,23,27H,4-5,8H2,1H3,(H,30,31)

InChIKey

WPFPGHASCAEEGB-UHFFFAOYSA-N

Compound name

1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(3-methyl-2,3-dihydro-1H-isoindol-5-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]+	445.13698	198.7
[M+Na]+	467.11892	209.7
[M-H]-	443.12242	202.2
[M+NH4]+	462.16352	203.2
[M+K]+	483.09286	200.4
[M+H-H2O]+	427.12696	188.3
[M+HCOO]-	489.12790	209.0
[M+CH3COO]-	503.14355	206.0
[M+Na-2H]-	465.10437	194.4
[M]+	444.12915	199.5
[M]-	444.13025	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.13698

198.7

[M+Na]+

467.11892

209.7

[M-H]-

443.12242

202.2

[M+NH4]+

462.16352

203.2

[M+K]+

483.09286

200.4

[M+H-H2O]+

427.12696

188.3

[M+HCOO]-

489.12790

209.0

[M+CH3COO]-

503.14355

206.0

[M+Na-2H]-

465.10437

194.4

[M]+

444.12915

199.5

[M]-

444.13025

199.5

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

1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(3-methylisoindolin-5-yl)-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe