PubChemLite - 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-isoindolin-5-yl-4-oxo-quinoline-3-carboxylic acid (C22H17F3N2O4)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)OC(F)F)C4=CC5=C(CNC5)C=C4)F)C(=O)O

InChI

InChI=1S/C22H17F3N2O4/c23-16-6-14-18(27(13-3-4-13)9-15(19(14)28)21(29)30)20(31-22(24)25)17(16)10-1-2-11-7-26-8-12(11)5-10/h1-2,5-6,9,13,22,26H,3-4,7-8H2,(H,29,30)

InChIKey

VAGZZSKCWFISHF-UHFFFAOYSA-N

Compound name

1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-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]+	431.12132	193.9
[M+Na]+	453.10326	204.5
[M-H]-	429.10676	197.2
[M+NH4]+	448.14786	198.7
[M+K]+	469.07720	195.4
[M+H-H2O]+	413.11130	183.3
[M+HCOO]-	475.11224	204.6
[M+CH3COO]-	489.12789	201.3
[M+Na-2H]-	451.08871	190.7
[M]+	430.11349	193.9
[M]-	430.11459	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.12132

193.9

[M+Na]+

453.10326

204.5

[M-H]-

429.10676

197.2

[M+NH4]+

448.14786

198.7

[M+K]+

469.07720

195.4

[M+H-H2O]+

413.11130

183.3

[M+HCOO]-

475.11224

204.6

[M+CH3COO]-

489.12789

201.3

[M+Na-2H]-

451.08871

190.7

[M]+

430.11349

193.9

[M]-

430.11459

193.9

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-isoindolin-5-yl-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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