PubChemLite - Schembl4713729 (C19H21F2N3O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)[C@@H]4C[C@@H]4F)F

InChI

InChI=1S/C19H21F2N3O4/c1-22-3-5-23(6-4-22)16-13(21)7-10-15(18(16)28-2)24(14-8-12(14)20)9-11(17(10)25)19(26)27/h7,9,12,14H,3-6,8H2,1-2H3,(H,26,27)/t12-,14+/m0/s1

InChIKey

HDEJSXPBDNWMNU-GXTWGEPZSA-N

Compound name

6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-(4-methylpiperazin-1-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]+	394.15730	198.7
[M+Na]+	416.13924	209.5
[M-H]-	392.14274	202.0
[M+NH4]+	411.18384	202.1
[M+K]+	432.11318	201.7
[M+H-H2O]+	376.14728	187.1
[M+HCOO]-	438.14822	209.3
[M+CH3COO]-	452.16387	224.6
[M+Na-2H]-	414.12469	195.3
[M]+	393.14947	199.3
[M]-	393.15057	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.15730

198.7

[M+Na]+

416.13924

209.5

[M-H]-

392.14274

202.0

[M+NH4]+

411.18384

202.1

[M+K]+

432.11318

201.7

[M+H-H2O]+

376.14728

187.1

[M+HCOO]-

438.14822

209.3

[M+CH3COO]-

452.16387

224.6

[M+Na-2H]-

414.12469

195.3

[M]+

393.14947

199.3

[M]-

393.15057

199.3

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

Schembl4713729

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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