CID 3061344

Brn 4555131

Structural Information

Molecular Formula
C21H25BrN2O3
SMILES
CC(=O)C1=C(C=CC(=C1)Br)OCC(CN2CCN(CC2)C3=CC=CC=C3)O
InChI
InChI=1S/C21H25BrN2O3/c1-16(25)20-13-17(22)7-8-21(20)27-15-19(26)14-23-9-11-24(12-10-23)18-5-3-2-4-6-18/h2-8,13,19,26H,9-12,14-15H2,1H3
InChIKey
JTLCDLCQBTWCAT-UHFFFAOYSA-N
Compound name
1-[5-bromo-2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.10486 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.112136 195.5
[M+Na]+ 455.094078 201.2
[M-H]- 431.097584 202.1
[M+NH4]+ 450.138683 205.0
[M+K]+ 471.068018 189.2
[M+H-H2O]+ 415.102120 191.7
[M+HCOO]- 477.103061 206.9
[M+CH3COO]- 491.118711 221.0
[M+Na-2H]- 453.079526 195.6
[M]+ 432.10431142 211.4
[M]- 432.10540858 211.4
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.