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

7
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

patents stripe