CID 483878

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

Structural Information

Molecular Formula
C13H9N3O4S2
SMILES
CS(=O)C1=NN=C(S1)C2=C(C=CC(=C2)[N+](=O)[O-])C3=CC=CO3
InChI
InChI=1S/C13H9N3O4S2/c1-22(19)13-15-14-12(21-13)10-7-8(16(17)18)4-5-9(10)11-3-2-6-20-11/h2-7H,1H3
InChIKey
SCRAEJJPGHXHTN-UHFFFAOYSA-N
Compound name
2-[2-(furan-2-yl)-5-nitrophenyl]-5-methylsulfinyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.00345 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.01073 172.1
[M+Na]+ 357.99267 182.3
[M-H]- 333.99617 182.2
[M+NH4]+ 353.03727 185.4
[M+K]+ 373.96661 174.6
[M+H-H2O]+ 318.00071 169.8
[M+HCOO]- 380.00165 188.1
[M+CH3COO]- 394.01730 197.5
[M+Na-2H]- 355.97812 173.8
[M]+ 335.00290 176.2
[M]- 335.00400 176.2
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.