CID 4346436

91113-94-9

Structural Information

Molecular Formula

C₅H₄N₄OS₂

SMILES

C12=C(NC(=O)NC1=S)NC(=S)N2

InChI

InChI=1S/C5H4N4OS2/c10-4-7-2-1(3(11)9-4)6-5(12)8-2/h(H4,6,7,8,9,10,11,12)

InChIKey

IDHADZLSPDGLOW-UHFFFAOYSA-N

Compound name

6,8-bis(sulfanylidene)-7,9-dihydro-3H-purin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 29
Patents: 199.98265 Da
Monoisotopic Mass: -0.7
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]+	200.98993	138.9
[M+Na]+	222.97187	150.9
[M+NH4]+	218.01647	145.1
[M+K]+	238.94581	144.1
[M-H]-	198.97537	136.9
[M+Na-2H]-	220.95732	141.0
[M]+	199.98210	140.6
[M]-	199.98320	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe