CID 272270

18903-21-4

Structural Information

Molecular Formula
C11H7N3O5S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)ON2C(=O)C3=C(NC2=O)N=CS3
InChI
InChI=1S/C11H7N3O5S2/c15-10-8-9(12-6-20-8)13-11(16)14(10)19-21(17,18)7-4-2-1-3-5-7/h1-6H,(H,13,16)
InChIKey
LISDKJSCDWBFNC-UHFFFAOYSA-N
Compound name
(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

324.98273 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.99001 168.8
[M+Na]+ 347.97195 182.4
[M-H]- 323.97545 173.0
[M+NH4]+ 343.01655 182.0
[M+K]+ 363.94589 176.1
[M+H-H2O]+ 307.97999 162.7
[M+HCOO]- 369.98093 180.8
[M+CH3COO]- 383.99658 180.5
[M+Na-2H]- 345.95740 173.7
[M]+ 324.98218 175.6
[M]- 324.98328 175.6
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.