CID 146256

Xibenolol

Structural Information

Molecular Formula
C15H25NO2
SMILES
CC1=C(C(=CC=C1)OCC(CNC(C)(C)C)O)C
InChI
InChI=1S/C15H25NO2/c1-11-7-6-8-14(12(11)2)18-10-13(17)9-16-15(3,4)5/h6-8,13,16-17H,9-10H2,1-5H3
InChIKey
RKUQLAPSGZJLGP-UHFFFAOYSA-N
Compound name
1-(tert-butylamino)-3-(2,3-dimethylphenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

2902
Patents

251.18852 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.195796 162.2
[M+Na]+ 274.177738 167.8
[M-H]- 250.181244 164.4
[M+NH4]+ 269.222343 179.0
[M+K]+ 290.151678 165.6
[M+H-H2O]+ 234.185780 156.2
[M+HCOO]- 296.186721 182.2
[M+CH3COO]- 310.202371 198.7
[M+Na-2H]- 272.163186 165.1
[M]+ 251.18797142 164.1
[M]- 251.18906858 164.1
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