Metabolite Tienilic acid-s-oxide

Name

Tienilic acid-s-oxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 347.16
Monoisotopic: 345.9469499

Chemical Formula

C₁₃H₈Cl₂O₅S

InChI Key

QEVMJPARVMJGMC-UHFFFAOYSA-N

InChI

InChI=1S/C13H8Cl2O5S/c14-11-7(13(18)9-2-1-5-21(9)19)3-4-8(12(11)15)20-6-10(16)17/h1-5H,6H2,(H,16,17)

IUPAC Name

2-[2,3-dichloro-4-(1-oxo-1lambda4-thiophene-2-carbonyl)phenoxy]acetic acid

SMILES

[H]OC(=O)C([H])([H])OC1=C(Cl)C(Cl)=C(C([H])=C1[H])C(=O)C1=C([H])C([H])=C([H])S1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-0136063209ab070ab1e1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-3caac5a653f73d844b66
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001j-9000000000-d2914238e9a251d84fb7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0069000000-7bb619c4537f02191d5b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9120000000-27056add8ddc946f8e35
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9872000000-b3bf7b9c966ae3eb006d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.78534	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.18091	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.09344	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties