CID 25247844

339099-26-2

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S

SMILES

COC1=CC=C(C=C1)C2=NC=C(S2)CC(=O)O

InChI

InChI=1S/C12H11NO3S/c1-16-9-4-2-8(3-5-9)12-13-7-10(17-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)

InChIKey

VNQJSQJJUBFDEU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 249.04596 Da
Monoisotopic Mass: 2.1
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]+	250.053236	153.4
[M+Na]+	272.035178	162.4
[M-H]-	248.038684	158.4
[M+NH4]+	267.079783	171.1
[M+K]+	288.009118	158.9
[M+H-H2O]+	232.043220	146.8
[M+HCOO]-	294.044161	171.3
[M+CH3COO]-	308.059811	188.1
[M+Na-2H]-	270.020626	154.1
[M]+	249.04541142	157.4
[M]-	249.04650858	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe