CID 3002068

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

Structural Information

Molecular Formula
C8H7N3O4S2
SMILES
CCS(=O)C1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O4S2/c1-2-17(14)8-10-9-7(16-8)5-3-4-6(15-5)11(12)13/h3-4H,2H2,1H3
InChIKey
LELHUQGJCUAQDH-UHFFFAOYSA-N
Compound name
2-ethylsulfinyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.9878 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.99508 155.1
[M+Na]+ 295.97702 165.4
[M-H]- 271.98052 161.9
[M+NH4]+ 291.02162 171.0
[M+K]+ 311.95096 159.2
[M+H-H2O]+ 255.98506 153.4
[M+HCOO]- 317.98600 171.1
[M+CH3COO]- 332.00165 185.8
[M+Na-2H]- 293.96247 157.3
[M]+ 272.98725 159.3
[M]- 272.98835 159.3
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.