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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.07503 164.5
[M+Na]+ 314.05697 171.0
[M-H]- 290.06047 168.6
[M+NH4]+ 309.10157 179.2
[M+K]+ 330.03091 166.7
[M+H-H2O]+ 274.06501 156.8
[M+HCOO]- 336.06595 182.4
[M+CH3COO]- 350.08160 200.3
[M+Na-2H]- 312.04242 164.1
[M]+ 291.06720 164.9
[M]- 291.06830 164.9
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.