CID 6477282

Schembl14740460

Structural Information

Molecular Formula
C13H8N4O5S2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CSC2=NN=C(S2)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C13H8N4O5S2/c18-16(19)9-3-1-2-8(6-9)7-23-13-15-14-12(24-13)10-4-5-11(22-10)17(20)21/h1-6H,7H2
InChIKey
VECSKTBMNLEVGK-UHFFFAOYSA-N
Compound name
2-(5-nitrofuran-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

363.99362 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.00090 181.6
[M+Na]+ 386.98284 188.4
[M-H]- 362.98634 190.8
[M+NH4]+ 382.02744 191.7
[M+K]+ 402.95678 176.3
[M+H-H2O]+ 346.99088 182.1
[M+HCOO]- 408.99182 197.8
[M+CH3COO]- 423.00747 198.2
[M+Na-2H]- 384.96829 186.6
[M]+ 363.99307 181.9
[M]- 363.99417 181.9
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

patents stripe