CID 214800

34272-66-7

Structural Information

Molecular Formula

C₁₂H₁₁NO₂S

SMILES

CC1=NC(=C(S1)CC(=O)O)C2=CC=CC=C2

InChI

InChI=1S/C12H11NO2S/c1-8-13-12(9-5-3-2-4-6-9)10(16-8)7-11(14)15/h2-6H,7H2,1H3,(H,14,15)

InChIKey

KNTHNSIRLQYLHR-UHFFFAOYSA-N

Compound name

2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 26
Patents: 233.05106 Da
Monoisotopic Mass: 3.3
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]+	234.05834	150.1
[M+Na]+	256.04028	159.4
[M-H]-	232.04378	155.2
[M+NH4]+	251.08488	168.6
[M+K]+	272.01422	155.3
[M+H-H2O]+	216.04832	143.7
[M+HCOO]-	278.04926	167.8
[M+CH3COO]-	292.06491	186.0
[M+Na-2H]-	254.02573	150.6
[M]+	233.05051	152.7
[M]-	233.05161	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe