CID 4946

Propranolol

Structural Information

Molecular Formula
C16H21NO2
SMILES
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
InChI
InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
InChIKey
AQHHHDLHHXJYJD-UHFFFAOYSA-N
Compound name
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

36711
References

145710
Patents

259.15723 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.16451 161.4
[M+Na]+ 282.14645 166.0
[M-H]- 258.14995 163.8
[M+NH4]+ 277.19105 178.0
[M+K]+ 298.12039 162.9
[M+H-H2O]+ 242.15449 154.3
[M+HCOO]- 304.15543 181.4
[M+CH3COO]- 318.17108 199.1
[M+Na-2H]- 280.13190 165.8
[M]+ 259.15668 161.9
[M]- 259.15778 161.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.