CID 80570506

Refchem:912661

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂S

SMILES

CC1=CC=CC=C1CNC2=NC(=C(S2)C(=O)O)C

InChI

InChI=1S/C13H14N2O2S/c1-8-5-3-4-6-10(8)7-14-13-15-9(2)11(18-13)12(16)17/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)

InChIKey

YEAXYKMHDSABGV-UHFFFAOYSA-N

Compound name

4-methyl-2-[(2-methylphenyl)methylamino]-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 0
Patents: 262.0776 Da
Monoisotopic Mass: 3.4
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]+	263.084876	158.1
[M+Na]+	285.066818	166.7
[M-H]-	261.070324	163.1
[M+NH4]+	280.111423	175.2
[M+K]+	301.040758	162.2
[M+H-H2O]+	245.074860	151.2
[M+HCOO]-	307.075801	176.3
[M+CH3COO]-	321.091451	195.2
[M+Na-2H]-	283.052266	158.1
[M]+	262.07705142	160.6
[M]-	262.07814858	160.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.