CID 489658

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

Structural Information

Molecular Formula
C9H7N3O6S2
SMILES
CCOC(=O)S(=O)C1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O6S2/c1-2-17-9(13)20(16)8-11-10-7(19-8)5-3-4-6(18-5)12(14)15/h3-4H,2H2,1H3
InChIKey
WZFWQULGZFBWMO-UHFFFAOYSA-N
Compound name
ethyl [5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfinylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.97763 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.98491 166.2
[M+Na]+ 339.96685 175.1
[M-H]- 315.97035 172.9
[M+NH4]+ 335.01145 179.9
[M+K]+ 355.94079 169.7
[M+H-H2O]+ 299.97489 164.4
[M+HCOO]- 361.97583 181.3
[M+CH3COO]- 375.99148 191.3
[M+Na-2H]- 337.95230 167.9
[M]+ 316.97708 171.8
[M]- 316.97818 171.8
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.