CID 135445058

Tisopurine

Structural Information

Molecular Formula
C5H4N4S
SMILES
C1=NNC2=C1C(=S)N=CN2
InChI
InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
InChIKey
PYAOPMWCFSVFOT-UHFFFAOYSA-N
Compound name
1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

24
References

780
Patents

152.01567 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.022946 125.7
[M+Na]+ 175.004888 138.9
[M-H]- 151.008394 123.8
[M+NH4]+ 170.049493 144.3
[M+K]+ 190.978828 133.4
[M+H-H2O]+ 135.012930 119.5
[M+HCOO]- 197.013871 140.8
[M+CH3COO]- 211.029521 139.1
[M+Na-2H]- 172.990336 132.2
[M]+ 152.01512142 125.9
[M]- 152.01621858 125.9
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

patents stripe