CID 2760017

101736-22-5

Structural Information

Molecular Formula

C₁₂H₁₁NO₂S

SMILES

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

InChI

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

InChIKey

SZYXURFSAUXFNT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 233.05106 Da
Monoisotopic Mass: 2.5
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]+	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

No literature data available for this compound.

Patent stripe

patents stripe