CID 3024715

Brn 5623173

Structural Information

Molecular Formula

C₁₉H₁₈N₂O₃S

SMILES

CC1=CC=C(C=C1)NC2=NC(=CS2)C3=CC=C(C=C3)OC(C)C(=O)O

InChI

InChI=1S/C19H18N2O3S/c1-12-3-7-15(8-4-12)20-19-21-17(11-25-19)14-5-9-16(10-6-14)24-13(2)18(22)23/h3-11,13H,1-2H3,(H,20,21)(H,22,23)

InChIKey

CSESERIDKNWLEN-UHFFFAOYSA-N

Compound name

2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 354.10382 Da
Monoisotopic Mass: 4.8
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]+	355.111096	182.1
[M+Na]+	377.093038	188.8
[M-H]-	353.096544	189.9
[M+NH4]+	372.137643	194.7
[M+K]+	393.066978	183.8
[M+H-H2O]+	337.101080	173.7
[M+HCOO]-	399.102021	199.0
[M+CH3COO]-	413.117671	212.0
[M+Na-2H]-	375.078486	180.9
[M]+	354.10327142	185.1
[M]-	354.10436858	185.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.