CID 3032845

2-mercapto-3-methyl-3h-purin-6(9h)-one

Structural Information

Molecular Formula
C6H6N4OS
SMILES
CN1C2=C(C(=O)NC1=S)NC=N2
InChI
InChI=1S/C6H6N4OS/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey
ULLBFNHCWKVCBA-UHFFFAOYSA-N
Compound name
3-methyl-2-sulfanylidene-7H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.02623 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.03351 136.3
[M+Na]+ 205.01545 149.9
[M+NH4]+ 200.06005 143.1
[M+K]+ 220.98939 144.3
[M-H]- 181.01895 135.2
[M+Na-2H]- 203.00090 140.5
[M]+ 182.02568 138.1
[M]- 182.02678 138.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.