CID 3002078

2-(5-nitro-2-furyl)-5-[(4-nitrophenyl)methylsulfonyl]-1,3,4-thiadiazole

Structural Information

Molecular Formula
C13H8N4O7S2
SMILES
C1=CC(=CC=C1CS(=O)(=O)C2=NN=C(S2)C3=CC=C(O3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H8N4O7S2/c18-16(19)9-3-1-8(2-4-9)7-26(22,23)13-15-14-12(25-13)10-5-6-11(24-10)17(20)21/h1-6H,7H2
InChIKey
OXMVMZLPQSRASK-UHFFFAOYSA-N
Compound name
2-(5-nitrofuran-2-yl)-5-[(4-nitrophenyl)methylsulfonyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.98343 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.99071 190.2
[M+Na]+ 418.97265 196.5
[M-H]- 394.97615 199.7
[M+NH4]+ 414.01725 198.6
[M+K]+ 434.94659 184.9
[M+H-H2O]+ 378.98069 191.1
[M+HCOO]- 440.98163 205.5
[M+CH3COO]- 454.99728 200.4
[M+Na-2H]- 416.95810 198.2
[M]+ 395.98288 190.7
[M]- 395.98398 190.7
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.