CID 65880

Brefonalol

Structural Information

Molecular Formula
C22H28N2O2
SMILES
CC(C)(CCC1=CC=CC=C1)NCC(C2=CC3=C(C=C2)NC(=O)CC3)O
InChI
InChI=1S/C22H28N2O2/c1-22(2,13-12-16-6-4-3-5-7-16)23-15-20(25)18-8-10-19-17(14-18)9-11-21(26)24-19/h3-8,10,14,20,23,25H,9,11-13,15H2,1-2H3,(H,24,26)
InChIKey
YYUZPBGIBVJYSI-UHFFFAOYSA-N
Compound name
6-[1-hydroxy-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-3,4-dihydro-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

86
Patents

352.2151 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.22238 186.9
[M+Na]+ 375.20432 189.5
[M-H]- 351.20782 188.8
[M+NH4]+ 370.24892 197.2
[M+K]+ 391.17826 183.3
[M+H-H2O]+ 335.21236 178.0
[M+HCOO]- 397.21330 199.9
[M+CH3COO]- 411.22895 214.0
[M+Na-2H]- 373.18977 189.9
[M]+ 352.21455 182.5
[M]- 352.21565 182.5
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