PubChemLite - 6-chloro-1,4-dihydro-4-oxo-1-(beta-d-ribofuranosyl)quinoline-3-carboxylic acid (C15H14ClNO7)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1Cl)C(=O)C(=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=O)O

InChI

InChI=1S/C15H14ClNO7/c16-6-1-2-9-7(3-6)11(19)8(15(22)23)4-17(9)14-13(21)12(20)10(5-18)24-14/h1-4,10,12-14,18,20-21H,5H2,(H,22,23)/t10-,12-,13-,14-/m1/s1

InChIKey

IFFPNCKBDBQCNL-FMKGYKFTSA-N

Compound name

6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-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]+	356.05315	173.8
[M+Na]+	378.03509	183.6
[M-H]-	354.03859	177.0
[M+NH4]+	373.07969	185.5
[M+K]+	394.00903	179.7
[M+H-H2O]+	338.04313	168.7
[M+HCOO]-	400.04407	183.2
[M+CH3COO]-	414.05972	204.5
[M+Na-2H]-	376.02054	173.2
[M]+	355.04532	177.1
[M]-	355.04642	177.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.05315

173.8

[M+Na]+

378.03509

183.6

[M-H]-

354.03859

177.0

[M+NH4]+

373.07969

185.5

[M+K]+

394.00903

179.7

[M+H-H2O]+

338.04313

168.7

[M+HCOO]-

400.04407

183.2

[M+CH3COO]-

414.05972

204.5

[M+Na-2H]-

376.02054

173.2

[M]+

355.04532

177.1

[M]-

355.04642

177.1

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

6-chloro-1,4-dihydro-4-oxo-1-(beta-d-ribofuranosyl)quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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