Metabolite flosequinan sulfone

Name

flosequinan sulfone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 255.26
Monoisotopic: 255.036542523

Chemical Formula

C₁₁H₁₀FNO₃S

InChI Key

ZUMVHPMHCIKNFT-UHFFFAOYSA-N

InChI

InChI=1S/C11H10FNO3S/c1-13-6-10(17(2,15)16)11(14)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3

IUPAC Name

7-fluoro-3-methanesulfonyl-1-methyl-1,4-dihydroquinolin-4-one

SMILES

CN1C=C(C(=O)C2=C1C=C(F)C=C2)S(C)(=O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-4e922173f3293ee859a9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-2090000000-d66816aecb6f93df27d6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0290000000-66a8644c8236ade73bcd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gb9-9050000000-0357195bf2bb5d87f2b0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9100000000-a32201aa3891eccd9493
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006t-3900000000-13d0d697c73682a1e0d5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	153.9999	predicted	DeepCCS 1.0 (2019)
[M+H]+	156.3579	predicted	DeepCCS 1.0 (2019)
[M+Na]+	162.45103	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties