CID 373938

Chembl1630893

Structural Information

Molecular Formula
C8H7N5O5S
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C=C2C(=NS(=O)(=O)N=C2N)N
InChI
InChI=1S/C8H7N5O5S/c9-7-5(8(10)12-19(16,17)11-7)3-4-1-2-6(18-4)13(14)15/h1-3H,(H2,9,11)(H2,10,12)
InChIKey
XEORIUZUCHZWMP-UHFFFAOYSA-N
Compound name
4-[(5-nitrofuran-2-yl)methylidene]-1,1-dioxo-1,2,6-thiadiazine-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.01678 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.02406 153.3
[M+Na]+ 308.00600 162.4
[M-H]- 284.00950 158.6
[M+NH4]+ 303.05060 167.2
[M+K]+ 323.97994 155.2
[M+H-H2O]+ 268.01404 150.8
[M+HCOO]- 330.01498 173.0
[M+CH3COO]- 344.03063 190.9
[M+Na-2H]- 305.99145 159.8
[M]+ 285.01623 151.8
[M]- 285.01733 151.8
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.