CID 95769

6-amino-8-thiapurine

Structural Information

Molecular Formula
C4H3N5S
SMILES
C1=NC2=NSN=C2C(=N1)N
InChI
InChI=1S/C4H3N5S/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H2,5,6,7,9)
InChIKey
VZOBKQJYQYLCHV-UHFFFAOYSA-N
Compound name
[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

153.01091 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.01819 123.9
[M+Na]+ 176.00013 137.2
[M-H]- 152.00363 124.3
[M+NH4]+ 171.04473 143.2
[M+K]+ 191.97407 133.8
[M+H-H2O]+ 136.00817 116.9
[M+HCOO]- 198.00911 142.6
[M+CH3COO]- 212.02476 138.3
[M+Na-2H]- 173.98558 131.6
[M]+ 153.01036 126.4
[M]- 153.01146 126.4
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