CID 62799987

Mirabegron (m8)

Structural Information

Molecular Formula

C₁₃H₁₃N₃O₃S

SMILES

C1=CC(=CC=C1CC(=O)O)NC(=O)CC2=CSC(=N2)N

InChI

InChI=1S/C13H13N3O3S/c14-13-16-10(7-20-13)6-11(17)15-9-3-1-8(2-4-9)5-12(18)19/h1-4,7H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)

InChIKey

ZFNAUJGSRYDGNB-UHFFFAOYSA-N

Compound name

2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 291.06775 Da
Monoisotopic Mass: 0.9
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]+	292.075026	164.5
[M+Na]+	314.056968	171.0
[M-H]-	290.060474	168.6
[M+NH4]+	309.101573	179.2
[M+K]+	330.030908	166.7
[M+H-H2O]+	274.065010	156.8
[M+HCOO]-	336.065951	182.4
[M+CH3COO]-	350.081601	200.3
[M+Na-2H]-	312.042416	164.1
[M]+	291.06720142	164.9
[M]-	291.06829858	164.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.