CID 489660

Ethyl [5-(5-nitro-2-furyl)-1,3,4-thiadiazol-2-yl]sulfonylformate

Structural Information

Molecular Formula
C9H7N3O7S2
SMILES
CCOC(=O)S(=O)(=O)C1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O7S2/c1-2-18-9(13)21(16,17)8-11-10-7(20-8)5-3-4-6(19-5)12(14)15/h3-4H,2H2,1H3
InChIKey
CUKZUMMUIVNCBX-UHFFFAOYSA-N
Compound name
ethyl [5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfonylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.97253 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.97981 171.0
[M+Na]+ 355.96175 180.2
[M-H]- 331.96525 177.8
[M+NH4]+ 351.00635 183.9
[M+K]+ 371.93569 174.6
[M+H-H2O]+ 315.96979 169.5
[M+HCOO]- 377.97073 186.0
[M+CH3COO]- 391.98638 192.0
[M+Na-2H]- 353.94720 175.5
[M]+ 332.97198 177.0
[M]- 332.97308 177.0
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.