CID 15955637

Chembl204257

Structural Information

Molecular Formula
C13H15N3O5S2
SMILES
CCCCOC(=O)CCSC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C13H15N3O5S2/c1-2-3-7-20-11(17)6-8-22-13-15-14-12(23-13)9-4-5-10(21-9)16(18)19/h4-5H,2-3,6-8H2,1H3
InChIKey
AFRXGWZXRFSTLU-UHFFFAOYSA-N
Compound name
butyl 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

357.04532 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.05260 180.0
[M+Na]+ 380.03454 187.7
[M-H]- 356.03804 186.0
[M+NH4]+ 375.07914 192.4
[M+K]+ 396.00848 180.9
[M+H-H2O]+ 340.04258 177.4
[M+HCOO]- 402.04352 194.7
[M+CH3COO]- 416.05917 201.5
[M+Na-2H]- 378.01999 180.6
[M]+ 357.04477 187.0
[M]- 357.04587 187.0
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.