CID 82391260

1367907-49-0

Structural Information

Molecular Formula
C8H8N2O4S
SMILES
C1CS(=O)(=O)CC2=C1C(=NC=N2)C(=O)O
InChI
InChI=1S/C8H8N2O4S/c11-8(12)7-5-1-2-15(13,14)3-6(5)9-4-10-7/h4H,1-3H2,(H,11,12)
InChIKey
QNSXFQMGDQIRAG-UHFFFAOYSA-N
Compound name
7,7-dioxo-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.02048 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.02776 142.3
[M+Na]+ 251.00970 152.1
[M-H]- 227.01320 143.2
[M+NH4]+ 246.05430 160.4
[M+K]+ 266.98364 149.2
[M+H-H2O]+ 211.01774 136.5
[M+HCOO]- 273.01868 155.3
[M+CH3COO]- 287.03433 181.9
[M+Na-2H]- 248.99515 148.2
[M]+ 228.01993 143.6
[M]- 228.02103 143.6
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

No patent data available for this compound.