CID 3002069

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

Structural Information

Molecular Formula
C8H7N3O5S2
SMILES
CCS(=O)(=O)C1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O5S2/c1-2-18(14,15)8-10-9-7(17-8)5-3-4-6(16-5)11(12)13/h3-4H,2H2,1H3
InChIKey
ZQJGZZMKWNDDOX-UHFFFAOYSA-N
Compound name
2-ethylsulfonyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.98273 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.99001 160.5
[M+Na]+ 311.97195 171.2
[M-H]- 287.97545 167.4
[M+NH4]+ 307.01655 175.7
[M+K]+ 327.94589 164.8
[M+H-H2O]+ 271.97999 159.2
[M+HCOO]- 333.98093 176.4
[M+CH3COO]- 347.99658 186.4
[M+Na-2H]- 309.95740 165.3
[M]+ 288.98218 165.2
[M]- 288.98328 165.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.