CID 6447740

4-thiazolecarboxylic acid, 2-(2-(3-methoxy-4-(2-propenyloxy)phenyl)ethenyl)-

Structural Information

Molecular Formula

C₁₆H₁₅NO₄S

SMILES

COC1=C(C=CC(=C1)/C=C/C2=NC(=CS2)C(=O)O)OCC=C

InChI

InChI=1S/C16H15NO4S/c1-3-8-21-13-6-4-11(9-14(13)20-2)5-7-15-17-12(10-22-15)16(18)19/h3-7,9-10H,1,8H2,2H3,(H,18,19)/b7-5+

InChIKey

BOCWELTWPFMQEX-FNORWQNLSA-N

Compound name

2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 317.07217 Da
Monoisotopic Mass: 3.7
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]+	318.079446	172.7
[M+Na]+	340.061388	181.1
[M-H]-	316.064894	177.4
[M+NH4]+	335.105993	187.6
[M+K]+	356.035328	176.1
[M+H-H2O]+	300.069430	165.5
[M+HCOO]-	362.070371	189.8
[M+CH3COO]-	376.086021	201.1
[M+Na-2H]-	338.046836	170.9
[M]+	317.07162142	178.4
[M]-	317.07271858	178.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.