CID 6445708

Thiazole, 5-butyl-4-methyl-2-(2-(5-nitrofuryl)vinyl)-, 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]+ 309.090346 178.2
[M+Na]+ 331.072288 186.2
[M-H]- 307.075794 184.3
[M+NH4]+ 326.116893 192.6
[M+K]+ 347.046228 173.9
[M+H-H2O]+ 291.080330 180.6
[M+HCOO]- 353.081271 197.8
[M+CH3COO]- 367.096921 188.6
[M+Na-2H]- 329.057736 180.6
[M]+ 308.08252142 180.0
[M]- 308.08361858 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.