PubChemLite - 1-cyclopropyl-8-(difluoromethoxy)-7-isoindolin-5-yl-4-oxo-quinoline-3-carboxylic acid (C22H18F2N2O4)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=C2C(=C(C=C3)C4=CC5=C(CNC5)C=C4)OC(F)F)C(=O)O

InChI

InChI=1S/C22H18F2N2O4/c23-22(24)30-20-15(11-1-2-12-8-25-9-13(12)7-11)5-6-16-18(20)26(14-3-4-14)10-17(19(16)27)21(28)29/h1-2,5-7,10,14,22,25H,3-4,8-9H2,(H,28,29)

InChIKey

RATIWBOHUIFHIJ-UHFFFAOYSA-N

Compound name

1-cyclopropyl-8-(difluoromethoxy)-7-(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]+	413.13075	191.6
[M+Na]+	435.11269	201.5
[M-H]-	411.11619	196.0
[M+NH4]+	430.15729	197.0
[M+K]+	451.08663	193.0
[M+H-H2O]+	395.12073	181.8
[M+HCOO]-	457.12167	203.5
[M+CH3COO]-	471.13732	199.4
[M+Na-2H]-	433.09814	189.7
[M]+	412.12292	192.2
[M]-	412.12402	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.13075

191.6

[M+Na]+

435.11269

201.5

[M-H]-

411.11619

196.0

[M+NH4]+

430.15729

197.0

[M+K]+

451.08663

193.0

[M+H-H2O]+

395.12073

181.8

[M+HCOO]-

457.12167

203.5

[M+CH3COO]-

471.13732

199.4

[M+Na-2H]-

433.09814

189.7

[M]+

412.12292

192.2

[M]-

412.12402

192.2

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)-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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