CID 483873

2-(2-(2-furyl)-5-nitrophenyl)-5-methylthio-1,3,4-thiadiazole

Structural Information

Molecular Formula
C13H9N3O3S2
SMILES
CSC1=NN=C(S1)C2=C(C=CC(=C2)[N+](=O)[O-])C3=CC=CO3
InChI
InChI=1S/C13H9N3O3S2/c1-20-13-15-14-12(21-13)10-7-8(16(17)18)4-5-9(10)11-3-2-6-19-11/h2-7H,1H3
InChIKey
BSBFERCYBVCSOA-UHFFFAOYSA-N
Compound name
2-[2-(furan-2-yl)-5-nitrophenyl]-5-methylsulfanyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.00854 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.01582 168.0
[M+Na]+ 341.99776 178.9
[M-H]- 318.00126 178.0
[M+NH4]+ 337.04236 182.3
[M+K]+ 357.97170 170.7
[M+H-H2O]+ 302.00580 165.7
[M+HCOO]- 364.00674 184.8
[M+CH3COO]- 378.02239 195.6
[M+Na-2H]- 339.98321 170.2
[M]+ 319.00799 172.1
[M]- 319.00909 172.1
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.