CID 91565

4-hydroxypropranolol

Structural Information

Molecular Formula
C16H21NO3
SMILES
CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)O)O
InChI
InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3
InChIKey
CWEPACWBWIOYID-UHFFFAOYSA-N
Compound name
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

92
References

22
Patents

275.15213 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.159406 164.3
[M+Na]+ 298.141348 169.4
[M-H]- 274.144854 165.7
[M+NH4]+ 293.185953 179.9
[M+K]+ 314.115288 166.1
[M+H-H2O]+ 258.149390 157.6
[M+HCOO]- 320.150331 183.0
[M+CH3COO]- 334.165981 200.0
[M+Na-2H]- 296.126796 167.7
[M]+ 275.15158142 164.9
[M]- 275.15267858 164.9
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