CID 272268

18903-25-8

Structural Information

Molecular Formula
C12H9N3O5S2
SMILES
CC1=NC2=C(S1)C(=O)N(C(=O)N2)OS(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C12H9N3O5S2/c1-7-13-10-9(21-7)11(16)15(12(17)14-10)20-22(18,19)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,17)
InChIKey
CIARDSLDNCFBMB-UHFFFAOYSA-N
Compound name
(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[4,5-d]pyrimidin-6-yl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.99835 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.00563 173.2
[M+Na]+ 361.98757 187.0
[M-H]- 337.99107 177.5
[M+NH4]+ 357.03217 186.1
[M+K]+ 377.96151 180.6
[M+H-H2O]+ 321.99561 167.2
[M+HCOO]- 383.99655 184.7
[M+CH3COO]- 398.01220 200.2
[M+Na-2H]- 359.97302 177.1
[M]+ 338.99780 180.7
[M]- 338.99890 180.7
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

No patent data available for this compound.