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 178.2
[M+Na]+ 331.07229 186.2
[M-H]- 307.07579 184.3
[M+NH4]+ 326.11689 192.6
[M+K]+ 347.04623 173.9
[M+H-H2O]+ 291.08033 180.6
[M+HCOO]- 353.08127 197.8
[M+CH3COO]- 367.09692 188.6
[M+Na-2H]- 329.05774 180.6
[M]+ 308.08252 180.0
[M]- 308.08362 180.0
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.