CID 24278472

858486-04-1

Structural Information

Molecular Formula

C₁₂H₁₁NO₂S

SMILES

C1=CC=C(C=C1)CC2=NC(=CS2)CC(=O)O

InChI

InChI=1S/C12H11NO2S/c14-12(15)7-10-8-16-11(13-10)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)

InChIKey

UJRCHAXRBQIJNK-UHFFFAOYSA-N

Compound name

2-(2-benzyl-1,3-thiazol-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 233.05106 Da
Monoisotopic Mass: 2.4
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]+	234.058336	150.4
[M+Na]+	256.040278	158.9
[M-H]-	232.043784	155.1
[M+NH4]+	251.084883	168.6
[M+K]+	272.014218	154.8
[M+H-H2O]+	216.048320	143.8
[M+HCOO]-	278.049261	168.2
[M+CH3COO]-	292.064911	184.9
[M+Na-2H]-	254.025726	151.6
[M]+	233.05051142	152.6
[M]-	233.05160858	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe