CID 6447747

2-(2-(3,4,5-trimethoxyphenyl)ethenyl)-4-thiazolecarboxylic acid

Structural Information

Molecular Formula
C15H15NO5S
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C2=NC(=CS2)C(=O)O
InChI
InChI=1S/C15H15NO5S/c1-19-11-6-9(7-12(20-2)14(11)21-3)4-5-13-16-10(8-22-13)15(17)18/h4-8H,1-3H3,(H,17,18)/b5-4+
InChIKey
MLHATLDRACIXFA-SNAWJCMRSA-N
Compound name
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.0671 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.07438 171.5
[M+Na]+ 344.05632 180.5
[M-H]- 320.05982 176.6
[M+NH4]+ 339.10092 186.5
[M+K]+ 360.03026 177.0
[M+H-H2O]+ 304.06436 164.5
[M+HCOO]- 366.06530 188.8
[M+CH3COO]- 380.08095 202.3
[M+Na-2H]- 342.04177 169.7
[M]+ 321.06655 179.3
[M]- 321.06765 179.3
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.