CID 135400179

8-thiaxanthin

Structural Information

Molecular Formula
C4H2N4O2S
SMILES
C12=NSN=C1NC(=O)NC2=O
InChI
InChI=1S/C4H2N4O2S/c9-3-1-2(8-11-7-1)5-4(10)6-3/h(H2,5,6,8,9,10)
InChIKey
AKKAZDPHJNJKDF-UHFFFAOYSA-N
Compound name
4H-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

169.98985 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.99713 128.2
[M+Na]+ 192.97907 142.5
[M-H]- 168.98257 126.8
[M+NH4]+ 188.02367 146.0
[M+K]+ 208.95301 137.5
[M+H-H2O]+ 152.98711 122.2
[M+HCOO]- 214.98805 144.1
[M+CH3COO]- 229.00370 141.9
[M+Na-2H]- 190.96452 134.5
[M]+ 169.98930 130.4
[M]- 169.99040 130.4
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