CID 2475

Bupranolol

Structural Information

Molecular Formula
C14H22ClNO2
SMILES
CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O
InChI
InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3
InChIKey
HQIRNZOQPUAHHV-UHFFFAOYSA-N
Compound name
1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

254
References

8666
Patents

271.1339 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.14118 163.8
[M+Na]+ 294.12312 170.6
[M-H]- 270.12662 166.0
[M+NH4]+ 289.16772 180.7
[M+K]+ 310.09706 166.6
[M+H-H2O]+ 254.13116 158.9
[M+HCOO]- 316.13210 179.6
[M+CH3COO]- 330.14775 199.4
[M+Na-2H]- 292.10857 166.8
[M]+ 271.13335 167.4
[M]- 271.13445 167.4
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.