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]+ 293.059076 170.0
[M+Na]+ 315.041018 176.7
[M-H]- 291.044524 176.3
[M+NH4]+ 310.085623 185.3
[M+K]+ 331.014958 164.8
[M+H-H2O]+ 275.049060 172.8
[M+HCOO]- 337.050001 187.2
[M+CH3COO]- 351.065651 183.0
[M+Na-2H]- 313.026466 174.6
[M]+ 292.05125142 167.7
[M]- 292.05234858 167.7
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.