Metabolite hydroquinone sulfate

Name

hydroquinone sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

P938AXP4T2

CAS number

Not Available

Weight

Average: 190.17
Monoisotopic: 189.993594467

Chemical Formula

C₆H₆O₅S

InChI Key

FPXPQMOQWJZYBL-UHFFFAOYSA-N

InChI

InChI=1S/C6H6O5S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)

IUPAC Name

(4-hydroxyphenyl)oxidanesulfonic acid

SMILES

OC1=CC=C(OS(O)(=O)=O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0bt9-3900000000-34aea461492efa4a307f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0900000000-54d135cb5340850b3684
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-a99d90114d4a4caf92ef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kp-9000000000-bd530b95abf952a36e5f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-30fbf2595fda42e32761
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f7p-9100000000-43142c6d1d1337691734
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00lr-9000000000-bd1b824d4903d2dae911

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	139.9262365	predicted	DarkChem Lite v0.1.0
[M-H]-	134.47398	predicted	DeepCCS 1.0 (2019)
[M+H]+	140.6366365	predicted	DarkChem Lite v0.1.0
[M+H]+	137.11787	predicted	DeepCCS 1.0 (2019)
[M+Na]+	140.8025365	predicted	DarkChem Lite v0.1.0
[M+Na]+	146.16922	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties