PubChemLite - 3-quinolinecarboxylic acid, 7-(2,5-diazabicyclo[2.2.1]hept-2-yl)-6-fluoro-1-(2-fluoro-1,1-dimethylethyl)-1,4-dihydro-4-oxo- (C19H21F2N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)(CF)N1C=C(C(=O)C2=CC(=C(C=C21)N3CC4CC3CN4)F)C(=O)O

InChI

InChI=1S/C19H21F2N3O3/c1-19(2,9-20)24-8-13(18(26)27)17(25)12-4-14(21)16(5-15(12)24)23-7-10-3-11(23)6-22-10/h4-5,8,10-11,22H,3,6-7,9H2,1-2H3,(H,26,27)

InChIKey

ZTODKFZMMOTKDN-UHFFFAOYSA-N

Compound name

7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-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]+	378.16238	190.6
[M+Na]+	400.14432	199.2
[M-H]-	376.14782	189.5
[M+NH4]+	395.18892	203.7
[M+K]+	416.11826	192.8
[M+H-H2O]+	360.15236	182.4
[M+HCOO]-	422.15330	198.8
[M+CH3COO]-	436.16895	216.5
[M+Na-2H]-	398.12977	188.0
[M]+	377.15455	188.3
[M]-	377.15565	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.16238

190.6

[M+Na]+

400.14432

199.2

[M-H]-

376.14782

189.5

[M+NH4]+

395.18892

203.7

[M+K]+

416.11826

192.8

[M+H-H2O]+

360.15236

182.4

[M+HCOO]-

422.15330

198.8

[M+CH3COO]-

436.16895

216.5

[M+Na-2H]-

398.12977

188.0

[M]+

377.15455

188.3

[M]-

377.15565

188.3

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

3-quinolinecarboxylic acid, 7-(2,5-diazabicyclo[2.2.1]hept-2-yl)-6-fluoro-1-(2-fluoro-1,1-dimethylethyl)-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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