CID 125508726

1335010-72-4

Structural Information

Molecular Formula
C8H9N3O5S2
SMILES
CCOC(=O)CC1=CSC2=NC(=O)NS(=O)(=O)N12
InChI
InChI=1S/C8H9N3O5S2/c1-2-16-6(12)3-5-4-17-8-9-7(13)10-18(14,15)11(5)8/h4H,2-3H2,1H3,(H,10,13)
InChIKey
DPHIXCQYIGVENR-UHFFFAOYSA-N
Compound name
ethyl 2-(1,1,3-trioxo-[1,3]thiazolo[3,2-b][1,2,4,6]thiatriazin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.99835 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.00563 156.1
[M+Na]+ 313.98757 166.4
[M-H]- 289.99107 155.4
[M+NH4]+ 309.03217 172.4
[M+K]+ 329.96151 162.6
[M+H-H2O]+ 273.99561 151.6
[M+HCOO]- 335.99655 163.5
[M+CH3COO]- 350.01220 191.3
[M+Na-2H]- 311.97302 157.7
[M]+ 290.99780 160.8
[M]- 290.99890 160.8
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.