CID 6477287

2-(5-nitro-2-furyl)-5-propylsulfanyl-1,3,4-thiadiazole

Structural Information

Molecular Formula
C9H9N3O3S2
SMILES
CCCSC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O3S2/c1-2-5-16-9-11-10-8(17-9)6-3-4-7(15-6)12(13)14/h3-4H,2,5H2,1H3
InChIKey
NZEGBUFRCUVLHP-UHFFFAOYSA-N
Compound name
2-(5-nitrofuran-2-yl)-5-propylsulfanyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

271.00854 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.01582 155.3
[M+Na]+ 293.99776 165.8
[M-H]- 270.00126 161.9
[M+NH4]+ 289.04236 171.7
[M+K]+ 309.97170 159.0
[M+H-H2O]+ 254.00580 153.5
[M+HCOO]- 316.00674 171.8
[M+CH3COO]- 330.02239 186.8
[M+Na-2H]- 291.98321 157.7
[M]+ 271.00799 159.9
[M]- 271.00909 159.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.