CID 15954118

Chembl383713

Structural Information

Molecular Formula
C11H11N3O5S2
SMILES
CCOC(=O)CCSC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C11H11N3O5S2/c1-2-18-9(15)5-6-20-11-13-12-10(21-11)7-3-4-8(19-7)14(16)17/h3-4H,2,5-6H2,1H3
InChIKey
FGNXSWALRFAEHC-UHFFFAOYSA-N
Compound name
ethyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.014 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.02128 171.3
[M+Na]+ 352.00322 179.9
[M-H]- 328.00672 177.6
[M+NH4]+ 347.04782 184.8
[M+K]+ 367.97716 173.5
[M+H-H2O]+ 312.01126 169.0
[M+HCOO]- 374.01220 186.6
[M+CH3COO]- 388.02785 195.7
[M+Na-2H]- 349.98867 172.7
[M]+ 329.01345 177.6
[M]- 329.01455 177.6
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.