CID 6445708

5-butyl-4-methyl-2-(2-(5-nitrofuryl)vinyl)thiazole 3-oxide

Structural Information

Molecular Formula
C14H16N2O4S
SMILES
CCCCC1=C([N+](=C(S1)/C=C/C2=CC=C(O2)[N+](=O)[O-])[O-])C
InChI
InChI=1S/C14H16N2O4S/c1-3-4-5-12-10(2)15(17)14(21-12)9-7-11-6-8-13(20-11)16(18)19/h6-9H,3-5H2,1-2H3/b9-7+
InChIKey
AXVDSQDWKOCWJL-VQHVLOKHSA-N
Compound name
5-butyl-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

308.08307 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09035 173.3
[M+Na]+ 331.07229 186.6
[M+NH4]+ 326.11689 180.2
[M+K]+ 347.04623 186.3
[M-H]- 307.07579 178.6
[M+Na-2H]- 329.05774 176.5
[M]+ 308.08252 176.9
[M]- 308.08362 176.9
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.