CID 15955636

Chembl380530

Structural Information

Molecular Formula
C10H9N3O5S2
SMILES
COC(=O)CCSC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O5S2/c1-17-8(14)4-5-19-10-12-11-9(20-10)6-2-3-7(18-6)13(15)16/h2-3H,4-5H2,1H3
InChIKey
VFSLKMDHLFXLTQ-UHFFFAOYSA-N
Compound name
methyl 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

314.99835 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.00563 166.9
[M+Na]+ 337.98757 176.0
[M-H]- 313.99107 173.4
[M+NH4]+ 333.03217 181.0
[M+K]+ 353.96151 169.8
[M+H-H2O]+ 297.99561 164.8
[M+HCOO]- 359.99655 182.5
[M+CH3COO]- 374.01220 192.8
[M+Na-2H]- 335.97302 168.7
[M]+ 314.99780 172.9
[M]- 314.99890 172.9
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.