CID 15954176

Chembl204148

Structural Information

Molecular Formula
C9H7N3O5S2
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(S2)SCCC(=O)O
InChI
InChI=1S/C9H7N3O5S2/c13-7(14)3-4-18-9-11-10-8(19-9)5-1-2-6(17-5)12(15)16/h1-2H,3-4H2,(H,13,14)
InChIKey
FKFQURJBNRJUHH-UHFFFAOYSA-N
Compound name
3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.98273 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.99001 161.3
[M+Na]+ 323.97195 170.2
[M-H]- 299.97545 166.5
[M+NH4]+ 319.01655 175.1
[M+K]+ 339.94589 163.4
[M+H-H2O]+ 283.97999 159.6
[M+HCOO]- 345.98093 175.7
[M+CH3COO]- 359.99658 188.0
[M+Na-2H]- 321.95740 163.4
[M]+ 300.98218 165.3
[M]- 300.98328 165.3
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.