CID 65678

Tienoxolol

Structural Information

Molecular Formula
C21H28N2O5S
SMILES
CCOC(=O)C1=C(C=CC(=C1)NC(=O)C2=CC=CS2)OCC(CNC(C)(C)C)O
InChI
InChI=1S/C21H28N2O5S/c1-5-27-20(26)16-11-14(23-19(25)18-7-6-10-29-18)8-9-17(16)28-13-15(24)12-22-21(2,3)4/h6-11,15,22,24H,5,12-13H2,1-4H3,(H,23,25)
InChIKey
PHMRLCQEIQGCHH-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-(thiophene-2-carbonylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

325
Patents

420.1719 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.17918 201.3
[M+Na]+ 443.16112 206.8
[M+NH4]+ 438.20572 205.2
[M+K]+ 459.13506 203.6
[M-H]- 419.16462 201.9
[M+Na-2H]- 441.14657 203.9
[M]+ 420.17135 202.2
[M]- 420.17245 202.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe