Metabolite 6-thiouric acid

Name

6-thiouric acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 184.176
Monoisotopic: 184.005496082

Chemical Formula

C₅H₄N₄O₂S

InChI Key

SXHQUGJSTGOXMD-UHFFFAOYSA-N

InChI

InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12)

IUPAC Name

6-sulfanyl-9H-purine-2,8-diol

SMILES

OC1=NC2=C(N1)N=C(O)N=C2S

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001m-5900000000-bd9a8c6cd79e70ba1be4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-587964e186def0745453
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-f7dace3b64507e5a836c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-3b9a7b2d8c33f7ae386c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4j-5900000000-9a19e1b748ddf0ccd6ca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9200000000-219fb0fbe82a76584fa7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03kc-9500000000-1f323e8e3a44af40bc77

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	137.6699601	predicted	DarkChem Lite v0.1.0
[M-H]-	137.7711601	predicted	DarkChem Lite v0.1.0
[M-H]-	137.6262601	predicted	DarkChem Lite v0.1.0
[M-H]-	137.6699601	predicted	DarkChem Lite v0.1.0
[M-H]-	137.7711601	predicted	DarkChem Lite v0.1.0
[M-H]-	137.6262601	predicted	DarkChem Lite v0.1.0
[M-H]-	130.09477	predicted	DeepCCS 1.0 (2019)
[M-H]-	130.09477	predicted	DeepCCS 1.0 (2019)
[M+H]+	138.6124601	predicted	DarkChem Lite v0.1.0
[M+H]+	138.7541601	predicted	DarkChem Lite v0.1.0
[M+H]+	138.7405601	predicted	DarkChem Lite v0.1.0
[M+H]+	138.6124601	predicted	DarkChem Lite v0.1.0
[M+H]+	138.7541601	predicted	DarkChem Lite v0.1.0
[M+H]+	138.7405601	predicted	DarkChem Lite v0.1.0
[M+H]+	132.36073	predicted	DeepCCS 1.0 (2019)
[M+H]+	132.36073	predicted	DeepCCS 1.0 (2019)
[M+Na]+	138.3165601	predicted	DarkChem Lite v0.1.0
[M+Na]+	138.6469601	predicted	DarkChem Lite v0.1.0
[M+Na]+	138.4783601	predicted	DarkChem Lite v0.1.0
[M+Na]+	138.3165601	predicted	DarkChem Lite v0.1.0
[M+Na]+	138.6469601	predicted	DarkChem Lite v0.1.0
[M+Na]+	138.4783601	predicted	DarkChem Lite v0.1.0
[M+Na]+	140.59386	predicted	DeepCCS 1.0 (2019)
[M+Na]+	140.59386	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties