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: 31
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	135.2
[M+Na]+	222.97187	149.7
[M-H]-	198.97537	131.1
[M+NH4]+	218.01647	151.1
[M+K]+	238.94581	140.3
[M+H-H2O]+	182.97991	131.1
[M+HCOO]-	244.98085	142.4
[M+CH3COO]-	258.99650	146.8
[M+Na-2H]-	220.95732	137.1
[M]+	199.98210	133.6
[M]-	199.98320	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe