CID 135416732

8-azathioxanthine

Structural Information

Molecular Formula
C4H3N5OS
SMILES
C12=NNN=C1NC(=S)NC2=O
InChI
InChI=1S/C4H3N5OS/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)
InChIKey
YLORBLDFYRRZLA-UHFFFAOYSA-N
Compound name
5-sulfanylidene-2,4-dihydrotriazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

169.00583 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.01311 131.5
[M+Na]+ 191.99505 144.3
[M+NH4]+ 187.03965 137.4
[M+K]+ 207.96899 139.7
[M-H]- 167.99855 129.0
[M+Na-2H]- 189.98050 135.4
[M]+ 169.00528 132.7
[M]- 169.00638 132.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe