CID 6450673

5-thiazoleacetic acid, 2-(2-(4-methoxyphenyl)ethenyl)-4-(4-methylphenyl)-

Structural Information

Molecular Formula

C₂₁H₁₉NO₃S

SMILES

CC1=CC=C(C=C1)C2=C(SC(=N2)/C=C/C3=CC=C(C=C3)OC)CC(=O)O

InChI

InChI=1S/C21H19NO3S/c1-14-3-8-16(9-4-14)21-18(13-20(23)24)26-19(22-21)12-7-15-5-10-17(25-2)11-6-15/h3-12H,13H2,1-2H3,(H,23,24)/b12-7+

InChIKey

FFYFHTQFCNTHIE-KPKJPENVSA-N

Compound name

2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 365.10855 Da
Monoisotopic Mass: 5.5
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]+	366.115826	187.3
[M+Na]+	388.097768	195.7
[M-H]-	364.101274	195.2
[M+NH4]+	383.142373	200.2
[M+K]+	404.071708	189.2
[M+H-H2O]+	348.105810	179.0
[M+HCOO]-	410.106751	203.8
[M+CH3COO]-	424.122401	211.8
[M+Na-2H]-	386.083216	184.5
[M]+	365.10800142	191.8
[M]-	365.10909858	191.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.