CID 3002070

1,3,4-thiadiazole, 2-(5-nitro-2-furanyl)-5-[(phenylmethyl)thio]-

Structural Information

Molecular Formula
C13H9N3O3S2
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C13H9N3O3S2/c17-16(18)11-7-6-10(19-11)12-14-15-13(21-12)20-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKey
CVWYIGOUXWDZBK-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.00854 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.01582 167.6
[M+Na]+ 341.99776 177.8
[M-H]- 318.00126 177.3
[M+NH4]+ 337.04236 181.7
[M+K]+ 357.97170 169.7
[M+H-H2O]+ 302.00580 165.1
[M+HCOO]- 364.00674 184.5
[M+CH3COO]- 378.02239 194.5
[M+Na-2H]- 339.98321 170.4
[M]+ 319.00799 171.3
[M]- 319.00909 171.3
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.