CID 162349

Dihydrobunolol

Structural Information

Molecular Formula
C17H27NO3
SMILES
CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2O)O
InChI
InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3
InChIKey
LGXDICLRWHYEIS-UHFFFAOYSA-N
Compound name
5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

0
Patents

293.1991 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.20638 171.3
[M+Na]+ 316.18832 174.6
[M-H]- 292.19182 171.9
[M+NH4]+ 311.23292 186.2
[M+K]+ 332.16226 171.5
[M+H-H2O]+ 276.19636 165.1
[M+HCOO]- 338.19730 186.1
[M+CH3COO]- 352.21295 202.7
[M+Na-2H]- 314.17377 174.3
[M]+ 293.19855 169.4
[M]- 293.19965 169.4
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

No patent data available for this compound.