CID 476272

2-(1,1,3-trioxo-4h-thieno[3,4-e][1,2,4]thiadiazin-2-yl)acetonitrile

Structural Information

Molecular Formula
C7H5N3O3S2
SMILES
C1=C2C(=CS1)S(=O)(=O)N(C(=O)N2)CC#N
InChI
InChI=1S/C7H5N3O3S2/c8-1-2-10-7(11)9-5-3-14-4-6(5)15(10,12)13/h3-4H,2H2,(H,9,11)
InChIKey
FPNCBWBNMSFOGU-UHFFFAOYSA-N
Compound name
2-(1,1,3-trioxo-4H-thieno[3,4-e][1,2,4]thiadiazin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

242.97723 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.98451 153.4
[M+Na]+ 265.96645 166.9
[M-H]- 241.96995 154.9
[M+NH4]+ 261.01105 171.5
[M+K]+ 281.94039 161.7
[M+H-H2O]+ 225.97449 142.7
[M+HCOO]- 287.97543 160.2
[M+CH3COO]- 301.99108 164.1
[M+Na-2H]- 263.95190 155.5
[M]+ 242.97668 150.8
[M]- 242.97778 150.8
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.