CID 6445707

Thiazole, 5-ethyl-4-methyl-2-(2-(5-nitrofuryl)vinyl)-, 3-oxide

Structural Information

Molecular Formula
C12H12N2O4S
SMILES
CCC1=C([N+](=C(S1)/C=C/C2=CC=C(O2)[N+](=O)[O-])[O-])C
InChI
InChI=1S/C12H12N2O4S/c1-3-10-8(2)13(15)12(19-10)7-5-9-4-6-11(18-9)14(16)17/h4-7H,3H2,1-2H3/b7-5+
InChIKey
OIEAWXGNTVUMMC-FNORWQNLSA-N
Compound name
5-ethyl-4-methyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-oxido-1,3-thiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.0518 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.059076 168.7
[M+Na]+ 303.041018 177.6
[M-H]- 279.044524 175.2
[M+NH4]+ 298.085623 184.2
[M+K]+ 319.014958 165.8
[M+H-H2O]+ 263.049060 171.5
[M+HCOO]- 325.050001 188.9
[M+CH3COO]- 339.065651 182.7
[M+Na-2H]- 301.026466 172.0
[M]+ 280.05125142 169.9
[M]- 280.05234858 169.9
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.