CID 10442362

8-hydroxythioguanine

Structural Information

Molecular Formula
C5H5N5OS
SMILES
C12=C(NC(=NC1=S)N)NC(=O)N2
InChI
InChI=1S/C5H5N5OS/c6-4-8-2-1(3(12)10-4)7-5(11)9-2/h(H5,6,7,8,9,10,11,12)
InChIKey
TWLCFFLQLXBKAP-UHFFFAOYSA-N
Compound name
2-amino-6-sulfanylidene-7,9-dihydro-3H-purin-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

183.02148 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.028756 134.2
[M+Na]+ 206.010698 147.7
[M-H]- 182.014204 131.1
[M+NH4]+ 201.055303 150.5
[M+K]+ 221.984638 140.5
[M+H-H2O]+ 166.018740 128.4
[M+HCOO]- 228.019681 148.4
[M+CH3COO]- 242.035331 146.4
[M+Na-2H]- 203.996146 138.5
[M]+ 183.02093142 132.3
[M]- 183.02202858 132.3
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

No patent data available for this compound.