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: 112
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	130.7
[M+Na]+	206.97695	145.0
[M-H]-	182.98045	127.6
[M+NH4]+	202.02155	147.8
[M+K]+	222.95089	136.6
[M+H-H2O]+	166.98499	126.1
[M+HCOO]-	228.98593	139.1
[M+CH3COO]-	243.00158	142.9
[M+Na-2H]-	204.96240	133.6
[M]+	183.98718	129.8
[M]-	183.98828	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe