CID 15954186

Chembl202992

Structural Information

Molecular Formula
C11H11N3O7S2
SMILES
CCOC(=O)C(C)S(=O)(=O)C1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C11H11N3O7S2/c1-3-20-10(15)6(2)23(18,19)11-13-12-9(22-11)7-4-5-8(21-7)14(16)17/h4-6H,3H2,1-2H3
InChIKey
ZZPOICQJPDXZJV-UHFFFAOYSA-N
Compound name
ethyl 2-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfonyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.00385 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.01113 178.9
[M+Na]+ 383.99307 186.7
[M-H]- 359.99657 185.4
[M+NH4]+ 379.03767 190.5
[M+K]+ 399.96701 181.4
[M+H-H2O]+ 344.00111 177.3
[M+HCOO]- 406.00205 192.2
[M+CH3COO]- 420.01770 199.1
[M+Na-2H]- 381.97852 182.0
[M]+ 361.00330 185.1
[M]- 361.00440 185.1
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.