PubChemLite - Chembl4746307 (C18H13ClF3N5O3)

Structural Information

Molecular Formula

SMILES

C1C(CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F)N

InChI

InChI=1S/C18H13ClF3N5O3/c19-12-13-7(1-9(20)14(12)26-3-6(23)4-26)15(28)8(18(29)30)5-27(13)17-11(22)2-10(21)16(24)25-17/h1-2,5-6H,3-4,23H2,(H2,24,25)(H,29,30)

InChIKey

ZHLAKLNFEZYKHL-UHFFFAOYSA-N

Compound name

7-(3-aminoazetidin-1-yl)-1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-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]+	440.07318	206.7
[M+Na]+	462.05512	217.9
[M-H]-	438.05862	208.3
[M+NH4]+	457.09972	206.7
[M+K]+	478.02906	213.1
[M+H-H2O]+	422.06316	188.4
[M+HCOO]-	484.06410	214.4
[M+CH3COO]-	498.07975	237.1
[M+Na-2H]-	460.04057	202.3
[M]+	439.06535	213.2
[M]-	439.06645	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.07318

206.7

[M+Na]+

462.05512

217.9

[M-H]-

438.05862

208.3

[M+NH4]+

457.09972

206.7

[M+K]+

478.02906

213.1

[M+H-H2O]+

422.06316

188.4

[M+HCOO]-

484.06410

214.4

[M+CH3COO]-

498.07975

237.1

[M+Na-2H]-

460.04057

202.3

[M]+

439.06535

213.2

[M]-

439.06645

213.2

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

Chembl4746307

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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