CID 6447747

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

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	322.074376	171.5
[M+Na]+	344.056318	180.5
[M-H]-	320.059824	176.6
[M+NH4]+	339.100923	186.5
[M+K]+	360.030258	177.0
[M+H-H2O]+	304.064360	164.5
[M+HCOO]-	366.065301	188.8
[M+CH3COO]-	380.080951	202.3
[M+Na-2H]-	342.041766	169.7
[M]+	321.06655142	179.3
[M]-	321.06764858	179.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.