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
1
Annotation Hits

1
References

0
Patents

291.06775 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.07503 165.0
[M+Na]+ 314.05697 173.4
[M+NH4]+ 309.10157 170.7
[M+K]+ 330.03091 169.3
[M-H]- 290.06047 166.8
[M+Na-2H]- 312.04242 169.5
[M]+ 291.06720 166.6
[M]- 291.06830 166.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.