CID 6445709

Benzothiazole, 4,5,6,7-tetrahydro-2-(2-(5-nitrofuryl)vinyl)-, 3-oxide

Structural Information

Molecular Formula
C13H12N2O4S
SMILES
C1CCC2=C(C1)[N+](=C(S2)/C=C/C3=CC=C(O3)[N+](=O)[O-])[O-]
InChI
InChI=1S/C13H12N2O4S/c16-14-10-3-1-2-4-11(10)20-13(14)8-6-9-5-7-12(19-9)15(17)18/h5-8H,1-4H2/b8-6+
InChIKey
DHYBHJCBLMOZSN-SOFGYWHQSA-N
Compound name
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-oxido-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0518 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05908 163.7
[M+Na]+ 315.04102 176.9
[M+NH4]+ 310.08562 171.9
[M+K]+ 331.01496 176.8
[M-H]- 291.04452 169.7
[M+Na-2H]- 313.02647 167.4
[M]+ 292.05125 167.5
[M]- 292.05235 167.5
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.