CID 3002071

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

Structural Information

Molecular Formula
C13H9N3O5S2
SMILES
C1=CC=C(C=C1)CS(=O)(=O)C2=NN=C(S2)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C13H9N3O5S2/c17-16(18)11-7-6-10(21-11)12-14-15-13(22-12)23(19,20)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKey
ZBQZFTYEXCUFTC-UHFFFAOYSA-N
Compound name
2-benzylsulfonyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.99835 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.00563 177.5
[M+Na]+ 373.98757 187.4
[M-H]- 349.99107 187.5
[M+NH4]+ 369.03217 189.8
[M+K]+ 389.96151 179.7
[M+H-H2O]+ 333.99561 175.3
[M+HCOO]- 395.99655 193.5
[M+CH3COO]- 410.01220 197.2
[M+Na-2H]- 371.97302 182.4
[M]+ 350.99780 181.6
[M]- 350.99890 181.6
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.