CID 162812

Desacetylmetipranolol

Structural Information

Molecular Formula
C15H25NO3
SMILES
CC1=CC(=C(C(=C1O)C)C)OCC(CNC(C)C)O
InChI
InChI=1S/C15H25NO3/c1-9(2)16-7-13(17)8-19-14-6-10(3)15(18)12(5)11(14)4/h6,9,13,16-18H,7-8H2,1-5H3
InChIKey
HHMMIZFWFLNZEU-UHFFFAOYSA-N
Compound name
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

5
Patents

267.18344 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.19072 165.1
[M+Na]+ 290.17266 171.2
[M-H]- 266.17616 166.3
[M+NH4]+ 285.21726 180.8
[M+K]+ 306.14660 168.9
[M+H-H2O]+ 250.18070 159.0
[M+HCOO]- 312.18164 184.2
[M+CH3COO]- 326.19729 202.1
[M+Na-2H]- 288.15811 164.1
[M]+ 267.18289 167.3
[M]- 267.18399 167.3
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