CID 6484143

876715-98-9

Structural Information

Molecular Formula

C₁₂H₁₁NO₂S

SMILES

CC1=C(SC(=N1)CC2=CC=CC=C2)C(=O)O

InChI

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

InChIKey

SGWCGSNQYPEXBO-UHFFFAOYSA-N

Compound name

2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 233.05106 Da
Monoisotopic Mass: 3.2
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	150.1
[M+Na]+	256.040278	159.4
[M-H]-	232.043784	155.2
[M+NH4]+	251.084883	168.6
[M+K]+	272.014218	155.3
[M+H-H2O]+	216.048320	143.7
[M+HCOO]-	278.049261	167.8
[M+CH3COO]-	292.064911	186.0
[M+Na-2H]-	254.025726	150.6
[M]+	233.05051142	152.7
[M]-	233.05160858	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe