CID 1268185

2-thioxanthine

Structural Information

Molecular Formula
C5H4N4OS
SMILES
C1=NC2=C(N1)C(=O)NC(=S)N2
InChI
InChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKey
XNHFAGRBSMMFKL-UHFFFAOYSA-N
Compound name
2-sulfanylidene-3,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

1260
Patents

168.01057 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.01785 130.1
[M+Na]+ 190.99979 143.7
[M-H]- 167.00329 127.1
[M+NH4]+ 186.04439 147.3
[M+K]+ 206.97373 137.0
[M+H-H2O]+ 151.00783 124.3
[M+HCOO]- 213.00877 144.0
[M+CH3COO]- 227.02442 142.8
[M+Na-2H]- 188.98524 135.3
[M]+ 168.01002 129.4
[M]- 168.01112 129.4
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