CID 65691

Berlafenone

Structural Information

Molecular Formula
C19H25NO2
SMILES
CC(C)(C)NCC(COC1=CC=CC=C1C2=CC=CC=C2)O
InChI
InChI=1S/C19H25NO2/c1-19(2,3)20-13-16(21)14-22-18-12-8-7-11-17(18)15-9-5-4-6-10-15/h4-12,16,20-21H,13-14H2,1-3H3
InChIKey
DBHPVKNFKBKJCE-UHFFFAOYSA-N
Compound name
1-(tert-butylamino)-3-(2-phenylphenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

259
Patents

299.18854 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.19582 173.7
[M+Na]+ 322.17776 177.8
[M-H]- 298.18126 178.4
[M+NH4]+ 317.22236 187.7
[M+K]+ 338.15170 174.0
[M+H-H2O]+ 282.18580 165.9
[M+HCOO]- 344.18674 193.8
[M+CH3COO]- 358.20239 205.2
[M+Na-2H]- 320.16321 177.9
[M]+ 299.18799 174.0
[M]- 299.18909 174.0
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