Metabolite p-cresol sulfate

Name

p-cresol sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

56M34ZQY1S

CAS number

Not Available

Weight

Average: 188.201
Monoisotopic: 188.014329434

Chemical Formula

C₇H₈O₄S

InChI Key

WGNAKZGUSRVWRH-UHFFFAOYSA-N

InChI

InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)

IUPAC Name

(4-methylphenyl)oxidanesulfonic acid

SMILES

[H]OS(=O)(=O)OC1=CC=C(C)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4r-5900000000-a697bdc119a940cbfd87
LC-MS/MS Spectrum - LC-ESI-IT , negative	LC-MS/MS	splash10-053r-8900000000-d93b8dfbd273b034801f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0900000000-c3de3f14c84644ca9ced
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-237d7b9f260f8bb0c9ba
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-b662ac38efa98b5175b4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-6e462bd69d142d3514a6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ll9-9300000000-3cae9fe88710671d8bb0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016u-9000000000-337190bc2be532965aed
1H NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	142.1985297	predicted	DarkChem Lite v0.1.0
[M-H]-	141.8989297	predicted	DarkChem Lite v0.1.0
[M-H]-	136.01991	predicted	DeepCCS 1.0 (2019)
[M+H]+	138.71182	predicted	DeepCCS 1.0 (2019)
[M+Na]+	147.81242	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties