CID 135746683

2-methylthio-6-hydroxy-8-thiapurine

Structural Information

Molecular Formula
C5H4N4OS2
SMILES
CSC1=NC2=NSN=C2C(=O)N1
InChI
InChI=1S/C5H4N4OS2/c1-11-5-6-3-2(4(10)7-5)8-12-9-3/h1H3,(H,6,7,9,10)
InChIKey
PQYLAQPTPAGWLC-UHFFFAOYSA-N
Compound name
5-methylsulfanyl-6H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.98265 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.989926 133.6
[M+Na]+ 222.971868 148.2
[M-H]- 198.975374 133.3
[M+NH4]+ 218.016473 151.5
[M+K]+ 238.945808 142.8
[M+H-H2O]+ 182.979910 128.2
[M+HCOO]- 244.980851 145.0
[M+CH3COO]- 258.996501 147.0
[M+Na-2H]- 220.957316 137.4
[M]+ 199.98210142 138.2
[M]- 199.98319858 138.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.