CID 6445582

5-thiazolecarboxylic acid, 4-methyl-2-(2-(5-nitrofuryl)vinyl)-, ethyl ester

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]+ 309.053976 170.9
[M+Na]+ 331.035918 179.8
[M-H]- 307.039424 178.7
[M+NH4]+ 326.080523 186.5
[M+K]+ 347.009858 173.7
[M+H-H2O]+ 291.043960 169.0
[M+HCOO]- 353.044901 192.2
[M+CH3COO]- 367.060551 193.9
[M+Na-2H]- 329.021366 172.3
[M]+ 308.04615142 177.0
[M]- 308.04724858 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.