CID 6445582

Brn 0569468

Structural Information

Molecular Formula
C13H12N2O5S
SMILES
CCOC(=O)C1=C(N=C(S1)/C=C/C2=CC=C(O2)[N+](=O)[O-])C
InChI
InChI=1S/C13H12N2O5S/c1-3-19-13(16)12-8(2)14-10(21-12)6-4-9-5-7-11(20-9)15(17)18/h4-7H,3H2,1-2H3/b6-4+
InChIKey
VODOLSWZPFRRGH-GQCTYLIASA-N
Compound name
ethyl 4-methyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0467 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.05398 170.9
[M+Na]+ 331.03592 179.8
[M-H]- 307.03942 178.7
[M+NH4]+ 326.08052 186.5
[M+K]+ 347.00986 173.7
[M+H-H2O]+ 291.04396 169.0
[M+HCOO]- 353.04490 192.2
[M+CH3COO]- 367.06055 193.9
[M+Na-2H]- 329.02137 172.3
[M]+ 308.04615 177.0
[M]- 308.04725 177.0
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.