CID 43090453

2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Structural Information

Molecular Formula

C₁₃H₁₃NO₂S

SMILES

CC1=CC(=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C

InChI

InChI=1S/C13H13NO2S/c1-7-4-5-10(8(2)6-7)12-14-9(3)11(17-12)13(15)16/h4-6H,1-3H3,(H,15,16)

InChIKey

WMVYCAYYYKFWEU-UHFFFAOYSA-N

Compound name

2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 247.0667 Da
Monoisotopic Mass: 3.6
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]+	248.073976	153.5
[M+Na]+	270.055918	164.0
[M-H]-	246.059424	159.1
[M+NH4]+	265.100523	172.0
[M+K]+	286.029858	159.7
[M+H-H2O]+	230.063960	147.4
[M+HCOO]-	292.064901	170.7
[M+CH3COO]-	306.080551	191.4
[M+Na-2H]-	268.041366	152.2
[M]+	247.06615142	157.3
[M]-	247.06724858	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe