CID 3032417

6-thiouric acid

Structural Information

Molecular Formula

C₅H₄N₄O₂S

SMILES

C12=C(NC(=O)N1)NC(=O)NC2=S

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)

InChIKey

SXHQUGJSTGOXMD-UHFFFAOYSA-N

Compound name

6-sulfanylidene-7,9-dihydro-3H-purine-2,8-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 31
References: 174
Patents: 184.0055 Da
Monoisotopic Mass: -1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	185.012776	134.3
[M+Na]+	206.994718	148.2
[M-H]-	182.998224	130.3
[M+NH4]+	202.039323	150.2
[M+K]+	222.968658	140.6
[M+H-H2O]+	167.002760	128.9
[M+HCOO]-	229.003701	146.9
[M+CH3COO]-	243.019351	146.4
[M+Na-2H]-	204.980166	138.3
[M]+	184.00495142	132.9
[M]-	184.00604858	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe