CID 15954177

Chembl204340

Structural Information

Molecular Formula
C12H13N3O5S2
SMILES
CCCOC(=O)CCSC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C12H13N3O5S2/c1-2-6-19-10(16)5-7-21-12-14-13-11(22-12)8-3-4-9(20-8)15(17)18/h3-4H,2,5-7H2,1H3
InChIKey
OIRILONHQUFAEZ-UHFFFAOYSA-N
Compound name
propyl 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

343.02966 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.03694 175.7
[M+Na]+ 366.01888 183.8
[M-H]- 342.02238 181.8
[M+NH4]+ 361.06348 188.6
[M+K]+ 381.99282 177.2
[M+H-H2O]+ 326.02692 173.2
[M+HCOO]- 388.02786 190.6
[M+CH3COO]- 402.04351 198.6
[M+Na-2H]- 364.00433 176.6
[M]+ 343.02911 182.3
[M]- 343.03021 182.3
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.