Metabolite Suprofen S-oxide

Name

Suprofen S-oxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 276.308
Monoisotopic: 276.045629562

Chemical Formula

C₁₄H₁₂O₄S

InChI Key

BBVYLLCHKPXDCK-UHFFFAOYSA-N

InChI

InChI=1S/C14H12O4S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-19(12)18/h2-9H,1H3,(H,16,17)

IUPAC Name

2-[4-(1-oxo-1lambda4-thiophene-2-carbonyl)phenyl]propanoic acid

SMILES

CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-003r-3910000000-35dba53a83c96341a168
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0059-0290000000-eab65ff468a6a1a63d61
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-e1bc885b09345b6bd698
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0930000000-585fca8f0683d7b5f3e0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9230000000-ddf238c4cfcef0d1d3e9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-003r-0920000000-410039466c17feda1f17
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001j-4910000000-d4af36f2176755eb8029

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.0113129	predicted	DarkChem Lite v0.1.0
[M-H]-	155.73175	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.6687129	predicted	DarkChem Lite v0.1.0
[M+H]+	158.1273	predicted	DeepCCS 1.0 (2019)
[M+Na]+	172.2678129	predicted	DarkChem Lite v0.1.0
[M+Na]+	164.14421	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties