CID 460177

2-methylsulfonyl-5-(5-nitro-2-furyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C7H5N3O5S2
SMILES
CS(=O)(=O)C1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O5S2/c1-17(13,14)7-9-8-6(16-7)4-2-3-5(15-4)10(11)12/h2-3H,1H3
InChIKey
KBFBOZUVGXQMSX-UHFFFAOYSA-N
Compound name
2-methylsulfonyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

274.96707 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.97435 156.0
[M+Na]+ 297.95629 167.2
[M-H]- 273.95979 163.2
[M+NH4]+ 293.00089 171.8
[M+K]+ 313.93023 161.0
[M+H-H2O]+ 257.96433 155.0
[M+HCOO]- 319.96527 172.2
[M+CH3COO]- 333.98092 183.5
[M+Na-2H]- 295.94174 161.3
[M]+ 274.96652 160.4
[M]- 274.96762 160.4
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.