PubChemLite - Schembl7858475 (C18H13F4N5O3)

Structural Information

Molecular Formula

SMILES

C1C(CN1C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F)N

InChI

InChI=1S/C18H13F4N5O3/c19-9-1-7-13(12(22)14(9)26-3-6(23)4-26)27(5-8(15(7)28)18(29)30)17-11(21)2-10(20)16(24)25-17/h1-2,5-6H,3-4,23H2,(H2,24,25)(H,29,30)

InChIKey

WRWZKPFNXCZNFT-UHFFFAOYSA-N

Compound name

7-(3-aminoazetidin-1-yl)-1-(6-amino-3,5-difluoro-2-pyridinyl)-6,8-difluoro-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]+	424.10274	209.8
[M+Na]+	446.08468	220.1
[M-H]-	422.08818	210.4
[M+NH4]+	441.12928	209.3
[M+K]+	462.05862	216.0
[M+H-H2O]+	406.09272	189.6
[M+HCOO]-	468.09366	220.4
[M+CH3COO]-	482.10931	236.3
[M+Na-2H]-	444.07013	204.5
[M]+	423.09491	212.7
[M]-	423.09601	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.10274

209.8

[M+Na]+

446.08468

220.1

[M-H]-

422.08818

210.4

[M+NH4]+

441.12928

209.3

[M+K]+

462.05862

216.0

[M+H-H2O]+

406.09272

189.6

[M+HCOO]-

468.09366

220.4

[M+CH3COO]-

482.10931

236.3

[M+Na-2H]-

444.07013

204.5

[M]+

423.09491

212.7

[M]-

423.09601

212.7

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

Schembl7858475

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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