CID 15954185

Chembl379897

Structural Information

Molecular Formula
C11H11N3O6S2
SMILES
CCOC(=O)C(C)S(=O)C1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C11H11N3O6S2/c1-3-19-10(15)6(2)22(18)11-13-12-9(21-11)7-4-5-8(20-7)14(16)17/h4-6H,3H2,1-2H3
InChIKey
ODENSYMIJCZMFO-UHFFFAOYSA-N
Compound name
ethyl 2-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfinyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.00894 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.01622 174.6
[M+Na]+ 367.99816 182.1
[M-H]- 344.00166 181.0
[M+NH4]+ 363.04276 187.0
[M+K]+ 383.97210 176.8
[M+H-H2O]+ 328.00620 172.5
[M+HCOO]- 390.00714 188.0
[M+CH3COO]- 404.02279 198.4
[M+Na-2H]- 365.98361 174.7
[M]+ 345.00839 180.4
[M]- 345.00949 180.4
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.