CID 364210

Nsc629972

Structural Information

Molecular Formula
C8H5N5O3S
SMILES
C1C(=NN2C=NN=C2S1)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C8H5N5O3S/c14-13(15)7-2-1-6(16-7)5-3-17-8-10-9-4-12(8)11-5/h1-2,4H,3H2
InChIKey
XXYGMDHPEVSWBI-UHFFFAOYSA-N
Compound name
6-(5-nitrofuran-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.0113 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.01858 146.8
[M+Na]+ 274.00052 157.7
[M-H]- 250.00402 152.1
[M+NH4]+ 269.04512 161.7
[M+K]+ 289.97446 151.9
[M+H-H2O]+ 234.00856 143.8
[M+HCOO]- 296.00950 165.0
[M+CH3COO]- 310.02515 183.0
[M+Na-2H]- 271.98597 153.8
[M]+ 251.01075 149.3
[M]- 251.01185 149.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.