CID 135400178

6-hydroxy-8-thiapurine

Structural Information

Molecular Formula
C4H2N4OS
SMILES
C1=NC2=NSN=C2C(=O)N1
InChI
InChI=1S/C4H2N4OS/c9-4-2-3(5-1-6-4)8-10-7-2/h1H,(H,5,6,8,9)
InChIKey
RYRDPYFHJVZVFA-UHFFFAOYSA-N
Compound name
6H-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

153.99493 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.00221 124.2
[M+Na]+ 176.98415 138.0
[M-H]- 152.98765 123.8
[M+NH4]+ 172.02875 143.2
[M+K]+ 192.95809 134.1
[M+H-H2O]+ 136.99219 117.7
[M+HCOO]- 198.99313 141.3
[M+CH3COO]- 213.00878 138.4
[M+Na-2H]- 174.96960 131.6
[M]+ 153.99438 127.1
[M]- 153.99548 127.1
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

patents stripe