CID 3808905

6,8-dimercaptopurine

Structural Information

Molecular Formula

C₅H₄N₄S₂

SMILES

C1=NC(=S)C2=C(N1)NC(=S)N2

InChI

InChI=1S/C5H4N4S2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11)

InChIKey

XRCGWSISLZTZQM-UHFFFAOYSA-N

Compound name

7,9-dihydro-3H-purine-6,8-dithione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 183.98773 Da
Monoisotopic Mass: -0.5
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]+	184.99501	133.8
[M+Na]+	206.97695	146.5
[M+NH4]+	202.02155	141.3
[M+K]+	222.95089	138.9
[M-H]-	182.98045	133.0
[M+Na-2H]-	204.96240	137.4
[M]+	183.98718	136.1
[M]-	183.98828	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe