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]+ 200.98993 133.6
[M+Na]+ 222.97187 148.2
[M-H]- 198.97537 133.3
[M+NH4]+ 218.01647 151.5
[M+K]+ 238.94581 142.8
[M+H-H2O]+ 182.97991 128.2
[M+HCOO]- 244.98085 145.0
[M+CH3COO]- 258.99650 147.0
[M+Na-2H]- 220.95732 137.4
[M]+ 199.98210 138.2
[M]- 199.98320 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.