CID 264788

Nsc100145

Structural Information

Molecular Formula
C5H6N4O6S3
SMILES
CS(=O)(=O)OC1=NN=C2N1N=C(S2)OS(=O)(=O)C
InChI
InChI=1S/C5H6N4O6S3/c1-17(10,11)14-3-6-7-4-9(3)8-5(16-4)15-18(2,12)13/h1-2H3
InChIKey
AIWBXQKBRGZUIA-UHFFFAOYSA-N
Compound name
(6-methylsulfonyloxy-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl) methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.94495 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.95223 169.0
[M+Na]+ 336.93417 182.8
[M-H]- 312.93767 170.0
[M+NH4]+ 331.97877 183.8
[M+K]+ 352.90811 179.4
[M+H-H2O]+ 296.94221 165.7
[M+HCOO]- 358.94315 175.7
[M+CH3COO]- 372.95880 194.6
[M+Na-2H]- 334.91962 172.5
[M]+ 313.94440 178.8
[M]- 313.94550 178.8
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.