CID 5165698

8-mercaptoxanthine

Structural Information

Molecular Formula

C₅H₄N₄O₂S

SMILES

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

InChI

InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)9-3)8-5(12)6-1/h(H4,6,7,8,9,10,11,12)

InChIKey

KFQXXACDWBTCDT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 135
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]+	185.01278	134.3
[M+Na]+	206.99472	148.2
[M-H]-	182.99822	130.3
[M+NH4]+	202.03932	150.2
[M+K]+	222.96866	140.6
[M+H-H2O]+	167.00276	128.9
[M+HCOO]-	229.00370	146.9
[M+CH3COO]-	243.01935	146.4
[M+Na-2H]-	204.98017	138.3
[M]+	184.00495	132.9
[M]-	184.00605	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe