CID 6447748

4-thiazolecarboxylic acid, 2-(2-(3,4-dimethoxyphenyl)ethenyl)-

Structural Information

Molecular Formula
C14H13NO4S
SMILES
COC1=C(C=C(C=C1)/C=C/C2=NC(=CS2)C(=O)O)OC
InChI
InChI=1S/C14H13NO4S/c1-18-11-5-3-9(7-12(11)19-2)4-6-13-15-10(8-20-13)14(16)17/h3-8H,1-2H3,(H,16,17)/b6-4+
InChIKey
FCTOWXHAYWTGEX-GQCTYLIASA-N
Compound name
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.05652 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.063796 164.6
[M+Na]+ 314.045738 173.6
[M-H]- 290.049244 169.6
[M+NH4]+ 309.090343 180.7
[M+K]+ 330.019678 169.7
[M+H-H2O]+ 274.053780 157.7
[M+HCOO]- 336.054721 182.2
[M+CH3COO]- 350.070371 195.9
[M+Na-2H]- 312.031186 163.8
[M]+ 291.05597142 170.3
[M]- 291.05706858 170.3
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.