CID 135408995

Nsc652585

Structural Information

Molecular Formula
C8H6N6O5S
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C2=NC3=C(N2)C(=NS(=O)(=O)N3)N
InChI
InChI=1S/C8H6N6O5S/c9-6-5-8(13-20(17,18)12-6)11-7(10-5)3-1-2-4(19-3)14(15)16/h1-2,13H,(H2,9,12)(H,10,11)
InChIKey
MFZIUVRPQNKZFL-UHFFFAOYSA-N
Compound name
6-(5-nitrofuran-2-yl)-2,2-dioxo-1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

298.01202 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.01930 153.7
[M+Na]+ 321.00124 164.7
[M-H]- 297.00474 156.7
[M+NH4]+ 316.04584 166.7
[M+K]+ 336.97518 156.8
[M+H-H2O]+ 281.00928 152.0
[M+HCOO]- 343.01022 169.8
[M+CH3COO]- 357.02587 187.0
[M+Na-2H]- 318.98669 161.5
[M]+ 298.01147 153.6
[M]- 298.01257 153.6
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

patents stripe