CID 4961858

196797-64-5

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂S

SMILES

CC1=C(SC(=N1)NCCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C13H14N2O2S/c1-9-11(12(16)17)18-13(15-9)14-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)

InChIKey

ZQAAQDNDAUTZRE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3
Patents: 262.0776 Da
Monoisotopic Mass: 3.5
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]+	263.08488	158.9
[M+Na]+	285.06682	169.8
[M+NH4]+	280.11142	166.5
[M+K]+	301.04076	163.7
[M-H]-	261.07032	161.8
[M+Na-2H]-	283.05227	165.0
[M]+	262.07705	161.5
[M]-	262.07815	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe