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]+ 281.05908 168.7
[M+Na]+ 303.04102 177.6
[M-H]- 279.04452 175.2
[M+NH4]+ 298.08562 184.2
[M+K]+ 319.01496 165.8
[M+H-H2O]+ 263.04906 171.5
[M+HCOO]- 325.05000 188.9
[M+CH3COO]- 339.06565 182.7
[M+Na-2H]- 301.02647 172.0
[M]+ 280.05125 169.9
[M]- 280.05235 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.