CID 3032298

6-mercaptopurine 3-oxide

Structural Information

Molecular Formula
C5H4N4OS
SMILES
C1=NC2=C(N1)C(=S)N=CN2O
InChI
InChI=1S/C5H4N4OS/c10-9-2-8-5(11)3-4(9)7-1-6-3/h1-2,10H,(H,6,7)
InChIKey
KQVFSGYPMZGDGT-UHFFFAOYSA-N
Compound name
3-hydroxy-7H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

168.01057 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.01785 129.6
[M+Na]+ 190.99979 143.4
[M-H]- 167.00329 128.0
[M+NH4]+ 186.04439 147.6
[M+K]+ 206.97373 138.3
[M+H-H2O]+ 151.00783 123.5
[M+HCOO]- 213.00877 144.8
[M+CH3COO]- 227.02442 143.0
[M+Na-2H]- 188.98524 135.3
[M]+ 168.01002 131.5
[M]- 168.01112 131.5
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