CID 804919

71576-04-0

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₃S

SMILES

C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CCC(=O)O

InChI

InChI=1S/C13H12N2O3S/c16-11(6-7-12(17)18)15-13-14-10(8-19-13)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18)(H,14,15,16)

InChIKey

JSVUMSHBCQCDSY-UHFFFAOYSA-N

Compound name

4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 15
References: 1
Patents: 276.05685 Da
Monoisotopic Mass: 1.6
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]+	277.064126	161.4
[M+Na]+	299.046068	168.1
[M-H]-	275.049574	165.8
[M+NH4]+	294.090673	177.1
[M+K]+	315.020008	164.1
[M+H-H2O]+	259.054110	154.0
[M+HCOO]-	321.055051	179.0
[M+CH3COO]-	335.070701	194.3
[M+Na-2H]-	297.031516	161.8
[M]+	276.05630142	163.2
[M]-	276.05739858	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe